2-chloroethyl diethyl phosphate

C6H14ClO4P — CID 12504207

IUPAC2-chloroethyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCCl
InChIInChI=1S/C6H14ClO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h3-6H2,1-2H3
InChIKeyICRCFQJHNPNPHN-UHFFFAOYSA-N
MW216.60 g/mol
LogP2.42
Rot. Bonds7

About 2-chloroethyl diethyl phosphate

2-chloroethyl diethyl phosphate (PubChem CID 12504207) has the molecular formula C6H14ClO4P and a molecular weight of 216.60 g/mol. Its IUPAC name is 2-chloroethyl diethyl phosphate.

Molecular Properties

Compound Name2-chloroethyl diethyl phosphate
PubChem CID12504207
Molecular FormulaC6H14ClO4P
Molecular Weight216.60 g/mol
Exact Mass216.03
IUPAC Name2-chloroethyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCCCl
InChIInChI=1S/C6H14ClO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h3-6H2,1-2H3
InChIKeyICRCFQJHNPNPHN-UHFFFAOYSA-N
XLogP2.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.60
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Tris(2-chloroethyl) phosphate
CID 8295
Tris(2-chloropropyl) phosphate
CID 22522
Diethyl (2-chloroethyl)phosphonate
CID 25250
Bis(2-chloroethyl) phosphate
CID 76438
Chlorethoxyfos oxon
CID 107199
Bis(2-chloroethyl) phosphite
CID 6336390
Phosphoric acid, 2-chlorovinyl diethyl ester
CID 6433173
Bis(2-chloroethyl) methylphosphonate
CID 5018110
Phosphoric acid hydrogen bis(2-chloropropyl) ester
CID 87987101
2-Chloroethenyl diethyl phosphate
CID 9396
Phosphoric acid, diethyl 2,2,2-trichloroethyl ester
CID 120324
Phosphoric acid, 2-chloroethyl 2,2-dichloroethenyl methyl ester
CID 165090

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl diethyl phosphate?
The IUPAC name of 2-chloroethyl diethyl phosphate (CID 12504207) is 2-chloroethyl diethyl phosphate.
What is the SMILES notation for 2-chloroethyl diethyl phosphate?
The canonical SMILES for 2-chloroethyl diethyl phosphate is CCOP(=O)(OCC)OCCCl.
What is the InChIKey of 2-chloroethyl diethyl phosphate?
The InChIKey is ICRCFQJHNPNPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h3-6H2,1-2H3.
What are the key properties of 2-chloroethyl diethyl phosphate?
2-chloroethyl diethyl phosphate has a molecular weight of 216.60 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl diethyl phosphate is sourced from PubChem (CID 12504207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).