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

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an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group.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 Number	5598-13-0
PubChem CID	21803
IUPAC Name	dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-lambda5-phosphane
Molecular Formula	C7H7Cl3NO3PS
Molecular Weight	322.5
XLogP	4.3
Topological Polar Surface Area	72.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	278

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

CAS: 5598-13-0

CID: 21803

Formula: C7H7Cl3NO3PS

MW: 322.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	322.5
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	320.894984
Monoisotopic Mass	320.894984
Topological Polar Surface Area	72.7 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	278
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
Compound Is Canonicalized	Yes

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Chlorpyrifos-methyl

Chemical Information

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