2-chloroethenyl diethyl phosphate

C6H12ClO4P — CID 9396

IUPAC2-chloroethenyl diethyl phosphate
SMILESCCOP(=O)(OC=CCl)OCC
InChIInChI=1S/C6H12ClO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h5-6H,3-4H2,1-2H3
InChIKeyDKMDOBOUUAGJNY-UHFFFAOYSA-N
MW214.58 g/mol
LogP2.89
Rot. Bonds6

About 2-chloroethenyl diethyl phosphate

2-chloroethenyl diethyl phosphate (PubChem CID 9396) has the molecular formula C6H12ClO4P and a molecular weight of 214.58 g/mol. Its IUPAC name is 2-chloroethenyl diethyl phosphate.

Molecular Properties

Compound Name2-chloroethenyl diethyl phosphate
PubChem CID9396
Molecular FormulaC6H12ClO4P
Molecular Weight214.58 g/mol
Exact Mass214.02
IUPAC Name2-chloroethenyl diethyl phosphate
SMILESCCOP(=O)(OC=CCl)OCC
InChIInChI=1S/C6H12ClO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h5-6H,3-4H2,1-2H3
InChIKeyDKMDOBOUUAGJNY-UHFFFAOYSA-N
XLogP2.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 52.89
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

Phosphoric acid, 2-chlorovinyl diethyl ester
CID 6433173
Phosphoric acid, 2-chloroethyl 2,2-dichloroethenyl methyl ester
CID 165090
Tris(1-chloroethyl) phosphate
CID 3015482
2-Chloroethyl 2,2-dichloroethenyl ethyl phosphate
CID 198958
2-Chloroethenyl dimethyl phosphate
CID 86500
Phosphoric acid, 2-chloroethyl diethyl ester
CID 12504207
Phosphoric acid, 2-chloroethenyl dimethyl ester
CID 5373232
(Z)-1,2-dichloro-1-diethoxyphosphorylethene
CID 12525125
(E)-1,2-dichloro-1-diethoxyphosphorylethene
CID 12525126
Phosphoric acid, 2-chloroethyl dimethyl ester
CID 10976259
1-Chloroethyl dimethyl phosphate
CID 11550133
1,2-Dichloroethenyl dimethyl phosphate
CID 20035476

Frequently Asked Questions

What is the IUPAC name of 2-chloroethenyl diethyl phosphate?
The IUPAC name of 2-chloroethenyl diethyl phosphate (CID 9396) is 2-chloroethenyl diethyl phosphate.
What is the SMILES notation for 2-chloroethenyl diethyl phosphate?
The canonical SMILES for 2-chloroethenyl diethyl phosphate is CCOP(=O)(OC=CCl)OCC.
What is the InChIKey of 2-chloroethenyl diethyl phosphate?
The InChIKey is DKMDOBOUUAGJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-chloroethenyl diethyl phosphate?
2-chloroethenyl diethyl phosphate has a molecular weight of 214.58 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethenyl diethyl phosphate is sourced from PubChem (CID 9396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).