(4-methylphenyl)phosphonic acid

• ChemBase ID: 287442
• Molecular Formular: C7H9O3P
• Molecular Mass: 172.118321
• Monoisotopic Mass: 172.02893078
• SMILES: Cc1ccc(cc1)P(=O)(O)O
• Canonical SMILES: Cc1ccc(cc1)P(=O)(O)O
• InChI: InChI=1S/C7H9O3P/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
• InChIKey: LYNDWSARZJHIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)phosphonic acid
• IUPAC Traditional name: 4-methylphenylphosphonic acid
• Synonyms: p-Tolylphosphonic acid

Database IDs

• CAS Number: 3366-72-1
• MDL Number: MFCD00229924
• PubChem SID: 180672973
• PubChem CID: 101351

CALCULATED PROPERTIES

• Acid pKa: 1.9657654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3020537
• LogD (pH = 7.4): -1.6555619
• Log P: 0.9456
• Molar Refractivity: 42.2876 cm^3
• Polarizability: 16.284647 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%