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Chlorpyrifos-methyl

CAT: 0926-FC174984Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-FC174984Size:0.5 g
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CAS Number
5598-13-0
Smiles
COP (=S) (OC) OC1=NC (=C (C=C1Cl) Cl) Cl
Molecular Formula
C7H7Cl3NO3PS
Molecular Weight
322.53 g/mol
Controlled
No

Chemical Information

Chlorpyrifos-methyl

Chlorpyrifos-methyl is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an acaricide, an insecticide, an agrochemical, a xenobiotic, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an environmental contaminant. It is an organic thiophosphate and a chloropyridine.

CAS Number5598-13-0
PubChem CID21803
IUPAC Namedimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-lambda5-phosphane
Molecular FormulaC7H7Cl3NO3PS
Molecular Weight322.5
XLogP4.3
Topological Polar Surface Area72.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity278
SMILES
COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
InChIKey
HRBKVYFZANMGRE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chlorpyrifos-methyl
CAS: 5598-13-0
CID: 21803
Formula: C7H7Cl3NO3PS
MW: 322.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.5
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass320.894984
Monoisotopic Mass320.894984
Topological Polar Surface Area72.7 Ų
Heavy Atom Count16
Formal Charge0
Complexity278
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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