(1-methyl-1H-1,3-benzodiazol-2-yl)(phenyl)phosphinic acid

• ChemBase ID: 80307
• Molecular Formular: C14H13N2O2P
• Molecular Mass: 272.238981
• Monoisotopic Mass: 272.0714643
• SMILES: n1c(P(=O)(c2ccccc2)O)n(c2ccccc12)C
• Canonical SMILES: Cn1c2ccccc2nc1P(=O)(c1ccccc1)O
• InChI: InChI=1S/C14H13N2O2P/c1-16-13-10-6-5-9-12(13)15-14(16)19(17,18)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,18)
• InChIKey: BWJZHTJXOGNWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,3-benzodiazol-2-yl)(phenyl)phosphinic acid
• IUPAC Traditional name: 1-methyl-1,3-benzodiazol-2-yl(phenyl)phosphinic acid
• Synonyms: 2-[Hydroxy(phenyl)phosphoryl]-1-methyl-1H-benzimidazole; (1-Methyl-1H-benzimidazol-2-yl)phenylphosphinic acid

Database IDs

• MDL Number: MFCD01238471
• PubChem SID: 162067427
• PubChem CID: 736450

CALCULATED PROPERTIES

• Acid pKa: 2.8300197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79333586
• LogD (pH = 7.4): 0.70977885
• Log P: 2.4307005
• Molar Refractivity: 73.4366 cm^3
• Polarizability: 29.672747 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229°C

Safety Information

• Storage Warning: Harmful