methyl 1H-1,2,3-benzotriazole-1-carboxylate

• ChemBase ID: 136215
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: COC(=O)n1c2ccccc2nn1
• Canonical SMILES: COC(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C8H7N3O2/c1-13-8(12)11-7-5-3-2-4-6(7)9-10-11/h2-5H,1H3
• InChIKey: DLEZVOPJBSAAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-1,2,3-benzotriazole-1-carboxylate
• IUPAC Traditional name: methyl 1,2,3-benzotriazole-1-carboxylate
• Synonyms: Methyl ester 1H-benzotriazole-1-carboxylic acid; Methyl 1H-benzotriazole-1-carboxylate; 1H-苯并三唑-1-甲酸甲酯; 1H-苯并三唑-1-羧酸甲酯

Database IDs

• CAS Number: 86298-22-8
• MDL Number: MFCD00586338
• PubChem SID: 162230486; 24884920
• PubChem CID: 4271487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2403822
• LogD (pH = 7.4): 1.2403824
• Log P: 1.2403824
• Molar Refractivity: 44.952 cm^3
• Polarizability: 18.2188 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7N3O2

DETAILS

Sigma Aldrich - 667536

Packaging
1 g in glass bottle
Application
New Benzotriazole Reagents
• Reactant for synthesis of azolecarboxylic acid derivatives1