(3,4-dimethylphenyl)phosphonic acid

• ChemBase ID: 83013
• Molecular Formular: C8H11O3P
• Molecular Mass: 186.144901
• Monoisotopic Mass: 186.04458084
• SMILES: P(=O)(c1cc(c(cc1)C)C)(O)O
• Canonical SMILES: Cc1ccc(cc1C)P(=O)(O)O
• InChI: InChI=1S/C8H11O3P/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: URNJCFQYNKGNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)phosphonic acid
• IUPAC Traditional name: 3,4-dimethylphenylphosphonic acid
• Synonyms: 3,4-dimethylphenylphosphonic acid

Database IDs

• MDL Number: MFCD00087296
• PubChem SID: 162070132
• PubChem CID: 291825

CALCULATED PROPERTIES

• Acid pKa: 2.0617948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8284856
• LogD (pH = 7.4): -1.1516277
• Log P: 1.4128
• Molar Refractivity: 47.3288 cm^3
• Polarizability: 18.036379 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true