[(4-chlorophenyl)amino]phosphonic acid

• ChemBase ID: 108134
• Molecular Formular: C6H7ClNO3P
• Molecular Mass: 207.551441
• Monoisotopic Mass: 206.9852074
• SMILES: OP(=O)(O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NP(=O)(O)O
• InChI: InChI=1S/C6H7ClNO3P/c7-5-1-3-6(4-2-5)8-12(9,10)11/h1-4H,(H3,8,9,10,11)
• InChIKey: KMMZQXVFKBCFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)amino]phosphonic acid
• IUPAC Traditional name: (4-chlorophenyl)aminophosphonic acid
• Synonyms: P-CHLOROANILIDOPHOSPHONIC ACID

Database IDs

• CAS Number: 1892-18-8
• PubChem SID: 162094128
• PubChem CID: 74687

CALCULATED PROPERTIES

• Acid pKa: 2.2429044
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3919882
• LogD (pH = 7.4): -1.8247279
• Log P: 0.8882345
• Molar Refractivity: 45.666397 cm^3
• Polarizability: 17.847927 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206186

MP Biomedicals Rare Chemical collection