1-chloroethyl bis(2,2,2-trichloroethyl) phosphate

C6H8Cl7O4P — CID 11676184

IUPAC1-chloroethyl bis(2,2,2-trichloroethyl) phosphate
SMILESCC(Cl)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl7O4P/c1-4(7)17-18(14,15-2-5(8,9)10)16-3-6(11,12)13/h4H,2-3H2,1H3
InChIKeySMPHBNPQNFDCKZ-UHFFFAOYSA-N
MW423.27 g/mol
LogP5.47
Rot. Bonds6

About 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate

1-chloroethyl bis(2,2,2-trichloroethyl) phosphate (PubChem CID 11676184) has the molecular formula C6H8Cl7O4P and a molecular weight of 423.27 g/mol. Its IUPAC name is 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate.

Molecular Properties

Compound Name1-chloroethyl bis(2,2,2-trichloroethyl) phosphate
PubChem CID11676184
Molecular FormulaC6H8Cl7O4P
Molecular Weight423.27 g/mol
Exact Mass419.80
IUPAC Name1-chloroethyl bis(2,2,2-trichloroethyl) phosphate
SMILESCC(Cl)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl7O4P/c1-4(7)17-18(14,15-2-5(8,9)10)16-3-6(11,12)13/h4H,2-3H2,1H3
InChIKeySMPHBNPQNFDCKZ-UHFFFAOYSA-N
XLogP5.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.47
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
Bis(2-chloroethyl) phosphate
CID 76438
Chlorethoxyfos oxon
CID 107199
Bis(2-chloroethyl) phosphite
CID 6336390
Bis(2-chloroethyl) methylphosphonate
CID 5018110
Phosphoric acid hydrogen bis(2-chloropropyl) ester
CID 87987101
Phosphoric acid, bis(2-chloroethyl) 2,2-dichlorovinyl ester
CID 165300
Phosphoric acid, dimethyl 1,2,2,2-tetrachloroethyl ester
CID 107183
Phosphoric acid, diethyl 2,2,2-trichloroethyl ester
CID 120324
Phosphoric acid, 2-chloroethyl 2,2-dichloroethenyl methyl ester
CID 165090
Bis(2-chloroethyl) chlorophosphate
CID 80182
Tris(1-chloroethyl) phosphate
CID 3015482

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate?
The IUPAC name of 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate (CID 11676184) is 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate.
What is the SMILES notation for 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate?
The canonical SMILES for 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate is CC(Cl)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate?
The InChIKey is SMPHBNPQNFDCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl7O4P/c1-4(7)17-18(14,15-2-5(8,9)10)16-3-6(11,12)13/h4H,2-3H2,1H3.
What are the key properties of 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate?
1-chloroethyl bis(2,2,2-trichloroethyl) phosphate has a molecular weight of 423.27 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl bis(2,2,2-trichloroethyl) phosphate is sourced from PubChem (CID 11676184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).