2-(1H-1,3-benzodiazol-2-yl)benzoic acid

• ChemBase ID: 10911
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1(nc2c([nH]1)cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10N2O2/c17-14(18)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16)(H,17,18)
• InChIKey: LIGZUQZUEDNPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)benzoic acid
• Synonyms: 2-(1H-Benzo[d]imidazol-2-yl)benzoic acid; 2-(1H-Benzoimidazol-2-yl)benzoic acid

Database IDs

• CAS Number: 16529-06-9
• MDL Number: MFCD00451266
• PubChem SID: 160974218
• PubChem CID: 318130

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.3768849
• Log P: 1.459403
• Molar Refractivity: 77.3263 cm^3
• Polarizability: 27.260292 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.0204024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9695768

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%