1-[bis(chloromethyl)phosphoryloxy]ethane

C4H9Cl2O2P — CID 518739

IUPAC1-[bis(chloromethyl)phosphoryloxy]ethane
SMILESCCOP(=O)(CCl)CCl
InChIInChI=1S/C4H9Cl2O2P/c1-2-8-9(7,3-5)4-6/h2-4H2,1H3
InChIKeyZOQQHTTYHSLXKY-UHFFFAOYSA-N
MW190.99 g/mol
LogP2.69
Rot. Bonds4

About 1-[bis(chloromethyl)phosphoryloxy]ethane

1-[bis(chloromethyl)phosphoryloxy]ethane (PubChem CID 518739) has the molecular formula C4H9Cl2O2P and a molecular weight of 190.99 g/mol. Its IUPAC name is 1-[bis(chloromethyl)phosphoryloxy]ethane.

Molecular Properties

Compound Name1-[bis(chloromethyl)phosphoryloxy]ethane
PubChem CID518739
Molecular FormulaC4H9Cl2O2P
Molecular Weight190.99 g/mol
Exact Mass189.97
IUPAC Name1-[bis(chloromethyl)phosphoryloxy]ethane
SMILESCCOP(=O)(CCl)CCl
InChIInChI=1S/C4H9Cl2O2P/c1-2-8-9(7,3-5)4-6/h2-4H2,1H3
InChIKeyZOQQHTTYHSLXKY-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.99
LogP ≤ 52.69
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

Diethyl (trichloromethyl)phosphonate
CID 70085
Dipropyl chloromethylphosphonate
CID 294544
Phosphonic acid, P-(chloromethyl)-, diethyl ester
CID 76633
Bis(2-chloroethyl) methylphosphonate
CID 5018110
Ethyl (chloromethyl)(methyl)phosphinate
CID 10630760
Phosphonic acid, (chlorofluoromethyl)-, diethyl ester
CID 6452914
Phosphonic acid, (dichloromethyl)-, diethyl ester
CID 11085347
Butyl bis(chloromethyl)phosphinate
CID 26744
Ethyl ethyl(trichloromethyl)phosphinate
CID 305826
Ethyl chloromethyl phosphonic acid
CID 216058
1-Chloro-2-dimethylphosphoryloxyethane
CID 22748658
Dipropyl trichloromethylphosphonate
CID 12500063

Frequently Asked Questions

What is the IUPAC name of 1-[bis(chloromethyl)phosphoryloxy]ethane?
The IUPAC name of 1-[bis(chloromethyl)phosphoryloxy]ethane (CID 518739) is 1-[bis(chloromethyl)phosphoryloxy]ethane.
What is the SMILES notation for 1-[bis(chloromethyl)phosphoryloxy]ethane?
The canonical SMILES for 1-[bis(chloromethyl)phosphoryloxy]ethane is CCOP(=O)(CCl)CCl.
What is the InChIKey of 1-[bis(chloromethyl)phosphoryloxy]ethane?
The InChIKey is ZOQQHTTYHSLXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2O2P/c1-2-8-9(7,3-5)4-6/h2-4H2,1H3.
What are the key properties of 1-[bis(chloromethyl)phosphoryloxy]ethane?
1-[bis(chloromethyl)phosphoryloxy]ethane has a molecular weight of 190.99 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(chloromethyl)phosphoryloxy]ethane is sourced from PubChem (CID 518739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).