4-(1H-1,2,3-benzotriazol-1-yl)benzoic acid

• ChemBase ID: 262427
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: n1n(c2c(n1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1nnc2c1cccc2
• InChI: InChI=1S/C13H9N3O2/c17-13(18)9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)14-15-16/h1-8H,(H,17,18)
• InChIKey: FIZQRWMBURRTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-benzotriazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(1,2,3-benzotriazol-1-yl)benzoic acid
• Synonyms: 4-(1H-1,2,3-benzotriazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD00583516
• PubChem SID: 164318337
• PubChem CID: 809352

CALCULATED PROPERTIES

• Acid pKa: 4.5379844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7346445
• LogD (pH = 7.4): -0.037538934
• Log P: 2.7404995
• Molar Refractivity: 65.9886 cm^3
• Polarizability: 26.3642 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): 3.366

Product Information

• Purity: 95%