1-chloro-1-dichlorophosphoryloxybutane

C4H8Cl3O2P — CID 14591284

IUPAC1-chloro-1-dichlorophosphoryloxybutane
SMILESCCCC(Cl)OP(=O)(Cl)Cl
InChIInChI=1S/C4H8Cl3O2P/c1-2-3-4(5)9-10(6,7)8/h4H,2-3H2,1H3
InChIKeyFHOSKDCAILVEHZ-UHFFFAOYSA-N
MW225.44 g/mol
LogP3.95
Rot. Bonds4

About 1-chloro-1-dichlorophosphoryloxybutane

1-chloro-1-dichlorophosphoryloxybutane (PubChem CID 14591284) has the molecular formula C4H8Cl3O2P and a molecular weight of 225.44 g/mol. Its IUPAC name is 1-chloro-1-dichlorophosphoryloxybutane.

Molecular Properties

Compound Name1-chloro-1-dichlorophosphoryloxybutane
PubChem CID14591284
Molecular FormulaC4H8Cl3O2P
Molecular Weight225.44 g/mol
Exact Mass223.93
IUPAC Name1-chloro-1-dichlorophosphoryloxybutane
SMILESCCCC(Cl)OP(=O)(Cl)Cl
InChIInChI=1S/C4H8Cl3O2P/c1-2-3-4(5)9-10(6,7)8/h4H,2-3H2,1H3
InChIKeyFHOSKDCAILVEHZ-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorobutyl) phosphate
CID 3057168
Di(1-chloroethyl) chlorophosphate
CID 14591288
Bis(4-chlorobutoxy)-oxophosphanium
CID 87665419
Tris(4-chlorobutyl) phosphate
CID 176453
1-Chlorobutyl dichlorophosphite
CID 14591275
2-Methyl-1-chloropropyl dichlorophosphate
CID 14591283
Dibutyl 4-chlorobutylphosphonate
CID 129804568
1-Chloro-4-[methoxy(trichloromethyl)phosphoryl]oxybutane
CID 270850
2-Chloro-1-[1-chlorobutan-2-yl(2-chlorobutoxy)phosphoryl]oxybutane
CID 304388
1-Chloro-1-[chloro(ethoxy)phosphoryl]propane
CID 10560154
Phosphonic acid, bis(2-chloropropyl) ester
CID 12499940
Bis(3-chloropropoxy)-oxophosphanium
CID 15717899

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-dichlorophosphoryloxybutane?
The IUPAC name of 1-chloro-1-dichlorophosphoryloxybutane (CID 14591284) is 1-chloro-1-dichlorophosphoryloxybutane.
What is the SMILES notation for 1-chloro-1-dichlorophosphoryloxybutane?
The canonical SMILES for 1-chloro-1-dichlorophosphoryloxybutane is CCCC(Cl)OP(=O)(Cl)Cl.
What is the InChIKey of 1-chloro-1-dichlorophosphoryloxybutane?
The InChIKey is FHOSKDCAILVEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl3O2P/c1-2-3-4(5)9-10(6,7)8/h4H,2-3H2,1H3.
What are the key properties of 1-chloro-1-dichlorophosphoryloxybutane?
1-chloro-1-dichlorophosphoryloxybutane has a molecular weight of 225.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-dichlorophosphoryloxybutane is sourced from PubChem (CID 14591284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).