1-(methoxycarbonyl)-1H-1,2,3-benzotriazol-3-ium-3-olate

• ChemBase ID: 140074
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: COC(=O)n1c2ccccc2[n+](n1)[O-]
• Canonical SMILES: COC(=O)n1n[n+](c2c1cccc2)[O-]
• InChI: InChI=1S/C8H7N3O3/c1-14-8(12)10-6-4-2-3-5-7(6)11(13)9-10/h2-5H,1H3
• InChIKey: FJAORCXXKUNDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxycarbonyl)-1H-1,2,3-benzotriazol-3-ium-3-olate
• IUPAC Traditional name: 3-(methoxycarbonyl)-1,2,3-benzotriazol-1-ium-1-olate
• Synonyms: Methyl 1H-benzotriazole-1-carboxylate, 3-oxide; 1H-苯并三唑-1-羧酸甲酯，3-氧化物

Database IDs

• CAS Number: 76266-27-8
• MDL Number: MFCD08705292
• PubChem SID: 162234318; 24884932
• PubChem CID: 11148235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26445004
• LogD (pH = 7.4): 0.26445004
• Log P: 0.26445004
• Molar Refractivity: 67.4047 cm^3
• Polarizability: 18.737087 Å^3
• Polar Surface Area: 69.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H7N3O3

DETAILS

Sigma Aldrich - 667668

Packaging
5 g in glass bottle
Application
Reactant for:
• Carbonylation reactions1