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Your Location：Home>Product Center >> Pesticide API and intermediates >> Pentachloropyridine
  • Pentachloropyridine
Name:Pentachloropyridine
CAS No:2176-62-7

PRODUCT DESCRIPTION

【Name】
Pentachloropyridine
【Iupac name】
2,3,4,5,6-pentachloropyridine
【CAS Registry number】
2176-62-7
【Synonyms】
2,3,4,5,6-Pentachlorpyridine
2,3,4,5,6- Penta chloro pyridine
【EINECS(EC#)】
218-535-5
【Molecular Formula】
C5Cl5N (Products with the same molecular formula)
【Molecular Weight】
251.33
【Inchi】
InChI=1/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8
【InChIKey】
DNDPLEAVNVOOQZ-UHFFFAOYSA-N
【Canonical SMILES】
C1(=C(C(=NC(=C1Cl)Cl)Cl)Cl)Cl
【MOL File】
2176-62-7.mol

Chemical and Physical Properties

【Appearance】
white to off-white crystalline powder
【Density】
1.764 g/cm3
【Melting Point】
124-126℃
【Boiling Point】
282.3 °C at 760 mmHg
【Vapour】
0.00579mmHg at 25°C
【Refractive Index】
1.601
【Flash Point】
151.5 °C
【Solubilities】
8.5 mg/L
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29333999
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
IR: 3:1317G (Aldrich Library of Infrared Spectra, Aldrich Chemical Co, Milwaukee, WI)
UV: 7-29 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
MASS: 12115 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
【Computed Properties】
Molecular Weight:251.3252 [g/mol]
Molecular Formula:C5Cl5N
XLogP3-AA:4.7
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:250.844387
MonoIsotopic Mass:248.847338
Topological Polar Surface Area:12.9
Heavy Atom Count:11
Formal Charge:0
Complexity:129
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】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【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/
【Other Preventative Measures】
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/
【Octanol/Water Partition Coefficient】
log Kow= 3.53
【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

Direct chlorination of pyridine occurs in the vapor phase at over 300 deg C in the presence of a diluent. ... Vigorous chlorination of pyridine ... eventually gives pentachloropyridine.
【Usage】

Pentachloropyridine is a commercially important derivative that is utilized in the manufacture of pesticides. In particular, pentachloropyridine is an intermediate for the insecticide, chloropyrifos, and the herbicide, triclopyr.

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
PYRIDINE & ITS ALKYL DERIVATIVES ARE ABSORBED FROM GI TRACT, INTRAPERITONEAL CAVITY & LUNGS. 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/

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 2000(SRC), determined from a log Kow of 3.53(2) and a regression-derived equation(3), indicates that pentachloropyridine is expected to have low to slight mobility in soil(SRC). Volatilization of pentachloropyridine from moist soil surfaces may be an important fate process(SRC) given an estimated Henry's Law constant of 6.3X10-3 atm-cu m/mole(SRC), using a fragment constant estimation method(4) although adsorption to soil surfaces may attenuate the rate of this process(SRC). Pentachloropyridine is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.4X10-2 mm Hg(5). Pentachloropyridine is expected to be resistant to biodegradation under aerobic conditions in soil based on data from structurally-similar compounds(SRC). Only 
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 2000(SRC), determined from a log Kow of 3.53(2) and a regression-derived equation(3), indicates that pentachloropyridine may adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces may occur(3) based upon an estimated Henry's Law constant of 6.3X10-3 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 5 hours and 6 days, respectively(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 4.3 years if adsorption is considered(7). According to a classification scheme(5), an estimated BCF of 105(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is high(SRC).Pentachloropyridine is expected to be resistant to biodegradation under aerobic conditions in water based on soil data from structurally-similar compounds(SRC). Only 
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), pentachloropyridine, which has a vapor pressure of 1.40X10-2 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase pentachloropyridine 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 approximately 4 years(SRC), calculated from its rate constant of 1.10X10-14 cu cm/molecule-sec at 25 deg C(SRC), determined using a structure estimation method(3).

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