1H-1,2,3-benzotriazole-7-carboxylic acid

• ChemBase ID: 238640
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(c2[nH]nnc2ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1[nH]nn2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: KFJDQPJLANOOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazole-7-carboxylic acid
• IUPAC Traditional name: 3H-1,2,3-benzotriazole-4-carboxylic acid
• Synonyms: 1H-1,2,3-benzotriazole-7-carboxylic acid

Database IDs

• MDL Number: MFCD00869366
• PubChem SID: 164294550
• PubChem CID: 6454490

CALCULATED PROPERTIES

• Acid pKa: 2.7221704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7498178
• LogD (pH = 7.4): -2.5749
• Log P: 0.9588651
• Molar Refractivity: 41.3143 cm^3
• Polarizability: 16.123217 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%