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Your Location：Home>Product Center >> Pesticide API and intermediates >> 3-Picoline
  • 3-Picoline
Name:3-Picoline
CAS No:108-99-6

PRODUCT DESCRIPTION

【Name】
3-Picoline
【CAS Registry number】
108-99-6
【Synonyms】
3-Methylpyridine
3-picoline (beta)
【EINECS(EC#)】
203-636-9
【Molecular Formula】
C6H7N (Products with the same molecular formula)
【Molecular Weight】
93.13
【Inchi】
InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
【InChIKey】
ITQTTZVARXURQS-UHFFFAOYSA-N
【Canonical SMILES】
CC1=CN=CC=C1
【MOL File】
108-99-6.mol

Chemical and Physical Properties

【Appearance】
clear amber liquid.
【Density】
0.957
【Melting Point】
-19℃
【Boiling Point】
143-144℃
【Vapour】
6.68mmHg at 25°C
【Refractive Index】
1.505-1.507
【Flash Point】
40℃
【Water】
soluble
【Solubilities】
soluble in water
【Color/Form】
Colorless liquid
【Stability】
Stable. Flammable. Hygroscopic. Incompatible with oxidizing agents.
【HS Code】
29333999
【Storage temp】
Flammables area
【Spectral properties】
Index of refraction: 1.5043 @ 24 deg C/D
MAX ABSORPTION (METHANOL): 260 NM (LOG E= 3.4); 265 NM (LOG E= 3.5); 270 NM (LOG E= 3.3)
Intense mass spectral peaks: 93 m/z (100%), 66 m/z (46%), 92 m/z (31%), 65 m/z (29%)
IR: 18 (Sadtler Research Laboratories IR Grating Collection)
UV: 14 (Sadtler Research Laboratories Spectral Collection)
NMR: 890 (Sadtler Research Laboratories Spectral Collection)
MASS: NIST 34956 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
【Computed Properties】
Molecular Weight:93.12648 [g/mol]
Molecular Formula:C6H7N
XLogP3:1.2
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:93.057849
MonoIsotopic Mass:93.057849
Topological Polar Surface Area:12.9
Heavy Atom Count:7
Formal Charge:0
Complexity:52.1
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R10;R22;R36/37/38
【Safety Statements 】
S26;S36
【HazardClass】
3
【Safety】
Hazard Codes:C,Xn
Risk Statements:10-20/21/22-34-36/37/38-22
10:Flammable
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
34:Causes burns
36/37/38:Irritating to eyes, respiratory system and skin
22:Harmful if swallowed
Safety Statements:16-26-36/37/39-45-36
16:Keep away from sources of ignition - No smoking
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36:Wear suitable protective clothing
RIDADR:UN 2313 3/PG 3
WGK Germany:1
HazardClass:3
PackingGroup:III
HS Code:29333999
Hazardous Substances Data:108-99-6(Hazardous Substances Data)
【PackingGroup 】
III
【Skin, Eye, and Respiratory Irritations】
Pyridine and its derivatives cause local irritation on contact with the skin, mucous membranes and cornea. /Pyridine and its derivatives/
【Transport】
UN 2313
【Fire Fighting Procedures】
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities as fog. Build streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use "alcohol" foam, dry chemical or carbon dioxide. /Picolines/
【Fire Potential】
MODERATE FIRE RISK.
Flammable when exposed to heat or flame.
【DOT Emergency Guidelines】
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. /Picolines/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. /Picolines/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering. /Picolines/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. /Picolines/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. /Picolines/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire: Caution: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane or nitroethane. Large fires: Water spray, fog or alcohol-resistant foam. Do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. /Picolines/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces. /Picolines/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /Picolines/
【Reactivities and Incompatibilities】
... Can react vigorously with oxidizing materials.
【Other Preventative Measures】
If material not on fife and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without undue personnel hazard. Use water spray to disperse vapors and dilute standing pools of liquid. /Picolines/
Personnel protection: Avoid breathing vapors. Keep upwind. Avoid bodily contact with the material. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Was away any material which may have contacted the body with copious amount of water or soap and water. ... If contact with the material anticipated, wear appropriate chemical protective clothing. /Picolines/
... /Picoline/ isomers have a degree of flammability similar to that of pyridine. Precautions similar to those described for pyridine should be adopted. /Picolines/
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
【Protective Equipment and Clothing】
Pyridine and its derivatives cause local irritation on contact with the skin, mucous membranes and cornea. /Pyridine and its derivatives/
【Specification】

colourless liquid
usageEng:A useful precursor to agrochemicals and antidotes for organophosphate poisoning.
Safety Statements:16-26-36/37/39-45-36
16:Keep away from sources of ignition - No smoking
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36:Wear suitable protective clothing
【Octanol/Water Partition Coefficient】
log Kow = 1.20
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

From cyclohexylamine plus ammonia and zinc chloride, also from coal tar and bone oil.
Acetaldehyde + formaldehyde + ammonia (Reilly synthesis; coproduced with pyridine/beta-picoline/gamma-picoline)
Acrolein + ammonia (Daicel process; coproduced with pyridine)
U.S. Production

(1989) ca. 9000 t/a
Consumption Patterns

ESSENTIALLY 100% AS A CHEMICAL INTERMEDIATE
【Usage】

Solvent, intermediate in dye and resins industries, in manufacture of insecticides, waterproofing agents, niacin and niacinamide.

Biomedical Effects and Toxicity

【Pharmacological Action】
HARMFUL if swallowed, inhaled or absorbed through skin. Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes and skin. Inhalation may be fatal as a result of spasm, inflammation of larynx and bronchi, chemical pneumonitis and pulmonary edema. Symptoms of exposure may include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea and vomiting.
【Therapeutic Uses】
A useful precursor to agrochemicals and antidotes for organophosphate poisoning.
【Biomedical Effects and Toxicity】
PICOLINES CAN BE ABSORBED BY INHALATION, INGESTION & SKIN CONTACT. /PICOLINES/
PYRIDINE & ITS ALKYL DERIVATIVES ARE ABSORBED FROM GI TRACT, INTRAPERITONEAL CAVITY & LUNG. PERITONEAL ABSORPTION IS APPARENTLY ONLY SLIGHTLY MORE RAPID & COMPLETE THAN GI ABSORPTION ... IN GENERAL THE BASES ARE RAPIDLY ABSORBED THROUGH INTACT SKIN. /ALKYL DERIVATIVES OF PYRIDINE/
The % uptake of 3-methylpyridine by rats increased with dosage; elimination occurred in 2 phases, the duration of which also was dose dependent. Addition of a methyl group to pyridine greatly increased the rate of uptake into liver, kidney & brain or rats. The position of the methyl group drastically influenced the pharmacokinetics of the methylpyridines, with 3-methylpyridine exhibiting the longest biological halflife.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 110(SRC), determined from a log Kow of 1.20(2) and a regression-derived equation(3), indicates that 3-methylpyridine is expected to have high mobility in soil(SRC). 3-Methylpyridine has a pKa of 5.63(4), which indicates that this compound will partially exist in the protonated form in moist acidic soils, and cations adsorb more strongly to soils than neutral molecules. Therefore, the mobility of 3-methylpyridine is expected to be much lower in acidic soils than in neutral or alkaline soil(SRC). Volatilization of the neutral species of 3-methylpyridine from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 7.73X10-6 atm-cu m/mole(5), however, the protonated form will not volatilize(SRC). The potential for volatilization of 3-methylpyridine from dry soil surfaces may exist (SRC) based upon a vapor pressure of 6.05 mm Hg(6). 3-Methylpyridine is expected to biodegrade fairly rapidly in aerobic soil; however, under anaerobic conditions, this compound may be persistent. 3-Methylpyridine was added to aerobic Fincastle silt loam for a period of 32 days; 69.3% of the available nitrogen was released after this time(7). However, in an aerobic surface soil experiment, only 35% biodegradation was reported in 3 months while in anaerobic surface soil, under denitrifying and sulfidogenic conditions, 50 and 10 to 20% of the initially added 3-methylpyridine was biodegraded, respectively, in 3 months(8).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 110(SRC), determined from a log Kow of 1.20(2) and a regression-derived equation(3), indicates that 3-methylpyridine is not expected to adsorb to suspended solids and sediment(SRC). Volatilization of the neutral species from water surfaces is expected(3) based upon a Henry's Law constant of 7.73X10-6 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 5 and 37 days, respectively(SRC). The pKa of 3-methylpyridine is 5.63(5) indicating this compound will partially exist in the protonated form in acidic waters and cations do not volatilize(SRC). According to a classification scheme(6), an estimated BCF of 2(SRC), from its log Kow(2) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Rapid biodegradation under aerobic conditions is likely although 3-methylpyridine is resistant to biodegradation under anaerobic conditions. 3-Methylpyridine was rapidly biodegraded in acclimated aerobic natural waters with complete removal within 2 to 4 days(8). However, in sulfidogenic estuarine sediments, 3-methylpyridine was not biodegraded over 200 days(9).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3-methylpyridine, which has a vapor pressure of 6.05 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 3-methylpyridine is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 15 days(SRC), calculated from its rate constant of 1.1X10-12 cu cm/molecule-sec at 25 deg C(SRC) determined using a structure estimation method(3). Reaction with vapor-phase nitric acid may be important in a polluted atmosphere; this reaction may be dominant for pyridine in some situations(4) and may be similarly important for 3-methylpyridine(SRC).

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