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Your Location：Home>Product Center >> Pesticide API and intermediates >> 2,6-Dichlorotoluene
  • 2,6-Dichlorotoluene
Name:2,6-Dichlorotoluene
CAS No:118-69-4

PRODUCT DESCRIPTION

【Name】
2,6-Dichlorotoluene
【Iupac name】
1,3-dichloro-2-methylbenzene
【CAS Registry number】
118-69-4
【Synonyms】
Benzene, 1,3-dichloro-2-methyl-
2,6-DCT
【EINECS(EC#)】
204-269-7
【Molecular Formula】
C7H6Cl2 (Products with the same molecular formula)
【Molecular Weight】
161.03
【Inchi】
InChI=1/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
【InChIKey】
DMEDNTFWIHCBRK-UHFFFAOYSA-N
【Canonical SMILES】
CC1=C(C=CC=C1Cl)Cl
【MOL File】
118-69-4.mol

Chemical and Physical Properties

【Appearance】
Clear, colorless liquid.
【Density】
1.254
【Melting Point】
2℃
【Boiling Point】
196-203℃
【Vapour】
0.561mmHg at 25°C
【Refractive Index】
1.55-1.552
【Flash Point】
82℃
【Water】
24 mg/L (20℃)
【Solubilities】
24 mg/L (20 ºC)
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29036990
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
MAX ABSORPTION (METHANOL): 267 NM (LOG E= 2.26)
Index of refraction: 1.5507 @ 20 deg C/D
IR: 664 (Sadtler Research Laboratories IR Grating Collection)
UV: 5404 (Sadtler Research Laboratories Spectral Collection)
NMR: 894 (Sadtler Research Laboratories Spectral Collection)
Mass: 1003 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:161.02854 [g/mol]
Molecular Formula:C7H6Cl2
XLogP3:4.3
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:0
Exact Mass:159.984656
MonoIsotopic Mass:159.984656
Topological Polar Surface Area:0
Heavy Atom Count:9
Formal Charge:0
Complexity:82.9
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 Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
T:Toxic;Xi:Irritant;
【Risk Statements】
R22;R23;R36/37/38;R40;R41
【Safety Statements 】
S24/25;S26;S36/37/39;S45
【HazardClass】
9
【Hazard Note】
Harmful
【PackingGroup 】
III
【Skin, Eye, and Respiratory Irritations】
... Strong irritant /4-Chlorotoluene/
【Transport】
UN 2810
【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. Solid streams of water may spread fire. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide. /Chlorotoluenes/
【Fire Potential】
Combustible /Dichlorotoluene/
【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. /Chlorotoluenes/
/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. /Chlorotoluenes/
/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. /Chlorotoluenes/
/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. /Chlorotoluenes/
/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. /Chlorotoluenes/
/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. /Chlorotoluenes/
/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. /Chlorotoluenes/
/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. /Chlorotoluenes/
【Other Preventative Measures】
If material not on fire 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. Use water spray to knock-down vapors. /Chlorotoluenes/
Personnel protection: Avoid breathing vapors. Keep upwind. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. /Chlorotoluenes/
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】
... Strong irritant /4-Chlorotoluene/
【Octanol/Water Partition Coefficient】
Log Kow = 4.29
【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

REACTION OF SODIUM NITRATE AND HYDROCHLORIC ACID WITH 2-AMINO-6-CHLOROTOLUENE FOLLOWED BY REACTION WITH CUPROUS CHLORIDE
2,6-Dichlorotoluene is obtained from the Sandmeyer reaction on 2-amino-6-chlorotoluene, ring chlorination and desulfonylation of p-toluene sulfonyl chloride, and from the chlorination and dealkylation of 4-tert-butyltoluene or 3,5-di-tert-butyltoluene.
...by chlorination of p-toluenesulfonyl chloride in the presence of antimonous chloride, followed by desulfonation. Alternatively it can be made by chlorination of 4-t-butyltoluene or 3,5-di-t-butyltoluene with subsequent dealkylation, or by means of a Sandmeyer reaction on 2-amino-6-chlorotoluene.
o-Chlorotoluene (ring chlorination; coproduced with 2,4-dichlorotoluene)
U.S. Production

(1975) PROBABLY GREATER 4.54X10+5 GRAMS
(1977) PROBABLY GREATER 4.54X10+5 GRAMS
【Usage】
Chemical intermediate for dyes, high boiling solvent.
【Sampling Procedures】
Analyte; Toluene; Matrix: air; Sampler: Solid sorbent tube (coconut shell charcoal, 100 mg/50 mg); Flow rate: < or = 20 l/min; Stability: not determined /Hydrocarbons, aromatic, Toluene/

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 5,100(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(3), indicates that 2,6-dichlorotoluene will be immobile in soil(SRC). Volatilization of 2,6-dichlorotoluene may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 4.2X10-3 atm-cu m/mole(SRC), using a recommended regression equation(4), and from dry soil surfaces(SRC) based on an estimated vapor pressure of 0.36 mm Hg(SRC), using a fragment constant method(5). Based on limited data, 2,6-dichlorotoluene may be resistant to biodegradation under anaerobic conditions(SRC). 2,6-Dichlorotoluene, at 1000 uM, was not readily biodegraded in an anoxic soil slurry; 30-35% biodegradation was reached after 150 days(6).
AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 5,100(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(1), indicates that 2,6-dichlorotoluene should adsorb to suspended solids and sediment in water(SRC). 2,6-Dichlorotoluene may volatilize from water surfaces based on an estimated Henry's Law constant of 4.2X10-3 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). Estimated half-lives for a model river and model lake are 4 hours and 5 days, respectively(1,SRC). An estimated BCF value of 1,100(1,SRC), from a measured log Kow(2), suggests that 2,6-dichlorotoluene will bioconcentrate in aquatic organisms(SRC), according to a recommended classification scheme(4). Based on limited data, 2,6-dichlorotoluene may be resistant to biodegradation under anaerobic conditions(SRC). 2,6-Dichlorotoluene, at 1000 uM, was not readily biodegraded in an anoxic soil slurry; 30-35% biodegradation was reached after 150 days(5).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2,6-dichlorotoluene, which has an estimated vapor pressure of 0.36 mm Hg at 25 deg C(2), will exist solely as a vapor in the ambient atmosphere. Vapor-phase 2,6-dichlorotoluene 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 about 12 days(3,SRC).

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