(4-chlorophenyl)arsonic acid

• ChemBase ID: 109094
• Molecular Formular: C6H6AsClO3
• Molecular Mass: 236.48464
• Monoisotopic Mass: 235.92214273
• SMILES: O[As](=O)(O)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)[As](=O)(O)O
• InChI: InChI=1S/C6H6AsClO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,(H2,9,10,11)
• InChIKey: OAKWMQGNBGGJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)arsonic acid
• IUPAC Traditional name: 4-chlorophenylarsonic acid
• Synonyms: p-CHLOROBENZENEARSONIC ACID

Database IDs

• CAS Number: 5440-04-0
• PubChem SID: 162094656
• PubChem CID: 79502

CALCULATED PROPERTIES

• Acid pKa: 3.4543526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39785853
• LogD (pH = 7.4): -0.8263986
• Log P: 1.4464
• Molar Refractivity: 36.8512 cm^3
• Polarizability: 17.848711 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209833

MP Biomedicals Rare Chemical collection