2-chloroethyl dimethyl phosphate

C4H10ClO4P — CID 10976259

IUPAC2-chloroethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCCl
InChIInChI=1S/C4H10ClO4P/c1-7-10(6,8-2)9-4-3-5/h3-4H2,1-2H3
InChIKeyHNCOQVOJPWPJQQ-UHFFFAOYSA-N
MW188.55 g/mol
LogP1.64
Rot. Bonds5

About 2-chloroethyl dimethyl phosphate

2-chloroethyl dimethyl phosphate (PubChem CID 10976259) has the molecular formula C4H10ClO4P and a molecular weight of 188.55 g/mol. Its IUPAC name is 2-chloroethyl dimethyl phosphate.

Molecular Properties

Compound Name2-chloroethyl dimethyl phosphate
PubChem CID10976259
Molecular FormulaC4H10ClO4P
Molecular Weight188.55 g/mol
Exact Mass188.00
IUPAC Name2-chloroethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCCl
InChIInChI=1S/C4H10ClO4P/c1-7-10(6,8-2)9-4-3-5/h3-4H2,1-2H3
InChIKeyHNCOQVOJPWPJQQ-UHFFFAOYSA-N
XLogP1.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.55
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl dimethyl phosphate?
The IUPAC name of 2-chloroethyl dimethyl phosphate (CID 10976259) is 2-chloroethyl dimethyl phosphate.
What is the SMILES notation for 2-chloroethyl dimethyl phosphate?
The canonical SMILES for 2-chloroethyl dimethyl phosphate is COP(=O)(OC)OCCCl.
What is the InChIKey of 2-chloroethyl dimethyl phosphate?
The InChIKey is HNCOQVOJPWPJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClO4P/c1-7-10(6,8-2)9-4-3-5/h3-4H2,1-2H3.
What are the key properties of 2-chloroethyl dimethyl phosphate?
2-chloroethyl dimethyl phosphate has a molecular weight of 188.55 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl dimethyl phosphate is sourced from PubChem (CID 10976259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).