2,2-dichloroethenyl dimethyl phosphate

C4H7Cl2O4P — CID 3039

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IUPAC2,2-dichloroethenyl dimethyl phosphate
SMILESCOP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
InChIKeyOEBRKCOSUFCWJD-UHFFFAOYSA-N
MW220.98 g/mol
LogP2.68
Rot. Bonds4

About 2,2-dichloroethenyl dimethyl phosphate

2,2-dichloroethenyl dimethyl phosphate (PubChem CID 3039) has the molecular formula C4H7Cl2O4P and a molecular weight of 220.98 g/mol. Its IUPAC name is 2,2-dichloroethenyl dimethyl phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl dimethyl phosphate
PubChem CID3039
Molecular FormulaC4H7Cl2O4P
Molecular Weight220.98 g/mol
Exact Mass219.95
IUPAC Name2,2-dichloroethenyl dimethyl phosphate
SMILESCOP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
InChIKeyOEBRKCOSUFCWJD-UHFFFAOYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.98
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Demethyldichlorvos
CID 114636
Demethyl dichlorvos
CID 176943
2,2-Dichlorovinyl diethyl phosphate
CID 66145
Phosphoric acid, 2,2-dichloroethenyl dipropyl ester
CID 120168
Phosphoric acid, diethyl 2,2,2-trichloroethyl ester
CID 120324
Phosphoric acid, 2-chloroethyl 2,2-dichloroethenyl methyl ester
CID 165090
Phosphoric acid, 2,2-dichloroethenyl ethyl methyl ester
CID 199939
2,2-Dichloroethenyl methyl propyl phosphate
CID 199940
2,2-Dichloroethenyl methyl propan-2-yl phosphate
CID 199941
Butan-2-yl 2,2-dichloroethenyl methyl phosphate
CID 214938
2-Chloroethyl 2,2-dichloroethenyl ethyl phosphate
CID 198958
Phosphoric acid, dimethyl 2,2,2-trichloroethyl ester
CID 145707

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl dimethyl phosphate?
The IUPAC name of 2,2-dichloroethenyl dimethyl phosphate (CID 3039) is 2,2-dichloroethenyl dimethyl phosphate.
What is the SMILES notation for 2,2-dichloroethenyl dimethyl phosphate?
The canonical SMILES for 2,2-dichloroethenyl dimethyl phosphate is COP(=O)(OC)OC=C(Cl)Cl.
What is the InChIKey of 2,2-dichloroethenyl dimethyl phosphate?
The InChIKey is OEBRKCOSUFCWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3.
What are the key properties of 2,2-dichloroethenyl dimethyl phosphate?
2,2-dichloroethenyl dimethyl phosphate has a molecular weight of 220.98 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl dimethyl phosphate is sourced from PubChem (CID 3039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).