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

• ChemBase ID: 249370
• Molecular Formular: C13H8N4O4
• Molecular Mass: 284.22702
• Monoisotopic Mass: 284.05455476
• SMILES: n1(nnc2c1cccc2)c1c([N+](=O)[O-])cc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1n1nnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H8N4O4/c18-13(19)8-5-6-11(12(7-8)17(20)21)16-10-4-2-1-3-9(10)14-15-16/h1-7H,(H,18,19)
• InChIKey: BXPXHOJLXPWUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655747
• PubChem SID: 164305280
• PubChem CID: 4962322

CALCULATED PROPERTIES

• Acid pKa: 4.181741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3444437
• LogD (pH = 7.4): -0.36535296
• Log P: 2.6804838
• Molar Refractivity: 73.3133 cm^3
• Polarizability: 28.259464 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%