[(4-methylphenyl)methyl]phosphonic acid

• ChemBase ID: 74998
• Molecular Formular: C8H11O3P
• Molecular Mass: 186.144901
• Monoisotopic Mass: 186.04458084
• SMILES: P(=O)(O)(O)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CP(=O)(O)O
• InChI: InChI=1S/C8H11O3P/c1-7-2-4-8(5-3-7)6-12(9,10)11/h2-5H,6H2,1H3,(H2,9,10,11)
• InChIKey: HIIOYVOBADMCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)methyl]phosphonic acid
• IUPAC Traditional name: (4-methylphenyl)methylphosphonic acid
• Synonyms: (4-Methylbenzyl)phosphonic acid

Database IDs

• MDL Number: MFCD00961498
• PubChem SID: 162039916
• PubChem CID: 2773801

CALCULATED PROPERTIES

• Acid pKa: 1.7334374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2469931
• LogD (pH = 7.4): -1.3205374
• Log P: 1.044932
• Molar Refractivity: 46.9556 cm^3
• Polarizability: 18.138767 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true