1H-1,2,3-benzotriazole-5-carboxylic acid

• ChemBase ID: 80658
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: n1nc2c(ccc(c2)C(=O)O)[nH]1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: GUOVBFFLXKJFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazole-5-carboxylic acid
• IUPAC Traditional name: 1H-1,2,3-benzotriazole-5-carboxylic acid
• Synonyms: 1H-1,2,3-Benzotriazole-5-carboxylic acid; Benzotriazole-5-carboxylic acid; Benzotriazole-5-carboxylic acid; 1H-benzo[d][1,2,3]triazole-5-carboxylic acid; 苯并三唑-5-甲酸

Database IDs

• CAS Number: 23814-12-2
• MDL Number: MFCD00012318
• PubChem SID: 162067778; 24858355
• PubChem CID: 72917

CALCULATED PROPERTIES

• Acid pKa: 3.7656727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7767297
• LogD (pH = 7.4): -2.334799
• Log P: 0.9588651
• Molar Refractivity: 41.3143 cm^3
• Polarizability: 16.117682 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C
• Partition Coefficient: 1.206

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... GPR109B(8843)

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

Sigma Aldrich - 304239

Packaging
5, 25 g in glass bottle