1-[bis(chloromethyl)phosphoryloxy]butane

C6H13Cl2O2P — CID 26744

IUPAC1-[bis(chloromethyl)phosphoryloxy]butane
SMILESCCCCOP(=O)(CCl)CCl
InChIInChI=1S/C6H13Cl2O2P/c1-2-3-4-10-11(9,5-7)6-8/h2-6H2,1H3
InChIKeyQYOFYMCTQDYBMY-UHFFFAOYSA-N
MW219.05 g/mol
LogP3.47
Rot. Bonds6

About 1-[bis(chloromethyl)phosphoryloxy]butane

1-[bis(chloromethyl)phosphoryloxy]butane (PubChem CID 26744) has the molecular formula C6H13Cl2O2P and a molecular weight of 219.05 g/mol. Its IUPAC name is 1-[bis(chloromethyl)phosphoryloxy]butane.

Molecular Properties

Compound Name1-[bis(chloromethyl)phosphoryloxy]butane
PubChem CID26744
Molecular FormulaC6H13Cl2O2P
Molecular Weight219.05 g/mol
Exact Mass218.00
IUPAC Name1-[bis(chloromethyl)phosphoryloxy]butane
SMILESCCCCOP(=O)(CCl)CCl
InChIInChI=1S/C6H13Cl2O2P/c1-2-3-4-10-11(9,5-7)6-8/h2-6H2,1H3
InChIKeyQYOFYMCTQDYBMY-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.05
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dibutyl chloromethylphosphonate
CID 76493
Dipropyl chloromethylphosphonate
CID 294544
Phosphonic acid, P-(chloromethyl)-, diethyl ester
CID 76633
Ethyl (chloromethyl)(methyl)phosphinate
CID 10630760
n-Butylphosphorodichloridate
CID 137039
Phosphonic acid, (dichloromethyl)-, diethyl ester
CID 11085347
Butyl chloro(methyl)phosphinate
CID 12459481
Ethyl bis(chloromethyl)phosphinate
CID 518739
Dipropyl trichloromethylphosphonate
CID 12500063
Butylchloromethylphosphonic acid
CID 129762756
Ethyl (chloromethyl)(ethyl)phosphinate
CID 32291
Sec-butyl bis(chloromethyl) phosphinate
CID 32606

Frequently Asked Questions

What is the IUPAC name of 1-[bis(chloromethyl)phosphoryloxy]butane?
The IUPAC name of 1-[bis(chloromethyl)phosphoryloxy]butane (CID 26744) is 1-[bis(chloromethyl)phosphoryloxy]butane.
What is the SMILES notation for 1-[bis(chloromethyl)phosphoryloxy]butane?
The canonical SMILES for 1-[bis(chloromethyl)phosphoryloxy]butane is CCCCOP(=O)(CCl)CCl.
What is the InChIKey of 1-[bis(chloromethyl)phosphoryloxy]butane?
The InChIKey is QYOFYMCTQDYBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl2O2P/c1-2-3-4-10-11(9,5-7)6-8/h2-6H2,1H3.
What are the key properties of 1-[bis(chloromethyl)phosphoryloxy]butane?
1-[bis(chloromethyl)phosphoryloxy]butane has a molecular weight of 219.05 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(chloromethyl)phosphoryloxy]butane is sourced from PubChem (CID 26744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).