(2-chloro-1-phenylethyl)phosphonic acid

C8H10ClO3P — CID 172736254

IUPAC(2-chloro-1-phenylethyl)phosphonic acid
SMILESO=P(O)(O)C(CCl)c1ccccc1
InChIInChI=1S/C8H10ClO3P/c9-6-8(13(10,11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11,12)
InChIKeyIMDOPOJVPHTWGR-UHFFFAOYSA-N
MW220.59 g/mol
LogP2.14
Rot. Bonds3

About (2-chloro-1-phenylethyl)phosphonic acid

(2-chloro-1-phenylethyl)phosphonic acid (PubChem CID 172736254) has the molecular formula C8H10ClO3P and a molecular weight of 220.59 g/mol. Its IUPAC name is (2-chloro-1-phenylethyl)phosphonic acid.

Molecular Properties

Compound Name(2-chloro-1-phenylethyl)phosphonic acid
PubChem CID172736254
Molecular FormulaC8H10ClO3P
Molecular Weight220.59 g/mol
Exact Mass220.01
IUPAC Name(2-chloro-1-phenylethyl)phosphonic acid
SMILESO=P(O)(O)C(CCl)c1ccccc1
InChIInChI=1S/C8H10ClO3P/c9-6-8(13(10,11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11,12)
InChIKeyIMDOPOJVPHTWGR-UHFFFAOYSA-N
XLogP2.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.59
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2-chloro-1-phenylethyl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-phenylethyl)phosphonic acid?
The IUPAC name of (2-chloro-1-phenylethyl)phosphonic acid (CID 172736254) is (2-chloro-1-phenylethyl)phosphonic acid.
What is the SMILES notation for (2-chloro-1-phenylethyl)phosphonic acid?
The canonical SMILES for (2-chloro-1-phenylethyl)phosphonic acid is O=P(O)(O)C(CCl)c1ccccc1.
What is the InChIKey of (2-chloro-1-phenylethyl)phosphonic acid?
The InChIKey is IMDOPOJVPHTWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClO3P/c9-6-8(13(10,11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11,12).
What are the key properties of (2-chloro-1-phenylethyl)phosphonic acid?
(2-chloro-1-phenylethyl)phosphonic acid has a molecular weight of 220.59 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-phenylethyl)phosphonic acid is sourced from PubChem (CID 172736254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).