1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane

C4H8Cl3O2P — CID 12880051

IUPAC1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane
SMILESO=P(Cl)(CCCl)OCCCl
InChIInChI=1S/C4H8Cl3O2P/c5-1-3-9-10(7,8)4-2-6/h1-4H2
InChIKeyIBXDTNHMIGLMOH-UHFFFAOYSA-N
MW225.44 g/mol
LogP2.91
Rot. Bonds5

About 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane

1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane (PubChem CID 12880051) has the molecular formula C4H8Cl3O2P and a molecular weight of 225.44 g/mol. Its IUPAC name is 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane.

Molecular Properties

Compound Name1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane
PubChem CID12880051
Molecular FormulaC4H8Cl3O2P
Molecular Weight225.44 g/mol
Exact Mass223.93
IUPAC Name1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane
SMILESO=P(Cl)(CCCl)OCCCl
InChIInChI=1S/C4H8Cl3O2P/c5-1-3-9-10(7,8)4-2-6/h1-4H2
InChIKeyIBXDTNHMIGLMOH-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.44
LogP ≤ 52.91
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-chloroethyl) phosphate
CID 8295
Tris(2-chloroethyl) phosphite
CID 8783
Bis(2-chloroethyl) P-(2-chloroethyl)phosphonate
CID 80518
Diethyl (2-chloroethyl)phosphonate
CID 25250
Phosphonic acid, P-ethenyl-, bis(2-chloroethyl) ester
CID 8296
Bis(2-chloroethyl) phosphate
CID 76438
Bis(2-chloroethyl) phosphite
CID 6336390
2-Chloroethylphosphoryl Dichloride
CID 548448
Bis(2-chloroethyl) methylphosphonate
CID 5018110
Phosphonic acid, (2-chloroethyl)-, monoethyl ester
CID 211662
(2-Chloroethoxy)(2-chloroethyl)phosphinic acid
CID 12800883
Bis(2-chloroethyl) chlorophosphate
CID 80182

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane?
The IUPAC name of 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane (CID 12880051) is 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane.
What is the SMILES notation for 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane?
The canonical SMILES for 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane is O=P(Cl)(CCCl)OCCCl.
What is the InChIKey of 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane?
The InChIKey is IBXDTNHMIGLMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl3O2P/c5-1-3-9-10(7,8)4-2-6/h1-4H2.
What are the key properties of 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane?
1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane has a molecular weight of 225.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro(2-chloroethyl)phosphoryl]oxyethane is sourced from PubChem (CID 12880051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).