3-(1H-Benzimidazol-2-Yl)-Benzoic Acid
[CAS# 402944-81-4]

Identification

• Name: 3-(1H-Benzimidazol-2-Yl)-Benzoic Acid
• Synonyms: Zinc00196419
• Molecular Formula: C₁₄H₉N₂O₂
• Molecular Weight: 237.24
• CAS Registry Number: 402944-81-4
• SMILES: C1=CC2=C(C=C1)N=C([NH]2)C3=CC(=CC=C3)C(=O)[O-]
• InChI: 1S/C14H10N2O2/c17-14(18)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)(H,17,18)/p-1
• InChIKey: BQKXFNQLZLSSEP-UHFFFAOYSA-M

Properties

• Boiling point: 530.382°C at 760 mmHg (Cal.)
• Flash point: 274.565°C (Cal.)

References

• (1): Chen, Y and Shoichet BK. Molecular docking and ligand specificity in fragment-based inhibitor design, Nature Chemical Biology, 2009