3-(1H-imidazol-1-yl)benzoic acid

• ChemBase ID: 92901
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1cn(c2cccc(c2)C(=O)O)cc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1cncc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H,(H,13,14)
• InChIKey: WXHAKCASYYCJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(imidazol-1-yl)benzoic acid
• Synonyms: 3-(1H-imidazol-1-yl)benzoic acid; 3-(1H-Imidazol-1-yl)benzoic acid 97%

Database IDs

• CAS Number: 108035-47-8
• MDL Number: MFCD06659077
• PubChem SID: 162079599
• PubChem CID: 2795544

CALCULATED PROPERTIES

• Acid pKa: 3.9653492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4706963
• LogD (pH = 7.4): -1.4368899
• Log P: -0.40957344
• Molar Refractivity: 61.2626 cm^3
• Polarizability: 19.738537 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-199°C; 301 - 303°C
• Hydrophobicity(logP): 1.902

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%; 97%