2-(1H-imidazol-1-yl)benzoic acid

• ChemBase ID: 74244
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1cn(c2ccccc2C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccccc1n1cncc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-4-9(8)12-6-5-11-7-12/h1-7H,(H,13,14)
• InChIKey: JLUJWVALPVZBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-(imidazol-1-yl)benzoic acid
• Synonyms: 2-(1H-Imidazol-1-yl)benzoic acid

Database IDs

• CAS Number: 159589-67-0
• MDL Number: MFCD06254507
• PubChem SID: 162039163
• PubChem CID: 2795545

CALCULATED PROPERTIES

• Acid pKa: 3.6118054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49234015
• LogD (pH = 7.4): -1.4497279
• Log P: -0.44527972
• Molar Refractivity: 61.2626 cm^3
• Polarizability: 19.744366 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%