4-(1H-imidazol-1-yl)benzoic acid

• ChemBase ID: 80685
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(c2ccc(cc2)C(=O)O)cncc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
• InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)benzoic acid
• Synonyms: 4-(1H-Imidazol-1-yl)benzoic acid; 4-(1H-Imidazol-1-yl)benzoic acid; 4-(1H-咪唑-1-基)苯甲酸

Database IDs

• CAS Number: 17616-04-5
• MDL Number: MFCD00586645
• PubChem SID: 162067805; 24871305
• PubChem CID: 736529

CALCULATED PROPERTIES

• Acid pKa: 4.661477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60140353
• LogD (pH = 7.4): -0.38393325
• Log P: 0.4947053
• Molar Refractivity: 61.2626 cm^3
• Polarizability: 19.738789 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 305°C; 305 °C (dec.)(lit.); 305(dec.)°C
• Hydrophobicity(logP): 1.702

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95%; 97%
• Empirical Formula (Hill Notation): C10H8N2O2