1-(1H-1,2,3-benzotriazol-1-yl)ethan-1-one

• ChemBase ID: 141217
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: CC(=O)n1c2ccccc2nn1
• Canonical SMILES: CC(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C8H7N3O/c1-6(12)11-8-5-3-2-4-7(8)9-10-11/h2-5H,1H3
• InChIKey: NIIUIBKEGRPPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,2,3-benzotriazol-1-yl)ethanone
• Synonyms: 1-Acetylbenzotriazole; 1-Acetyl-1H-benzotriazole; 1-乙酰基苯并三唑; 1-乙酰基-1H-苯并三唑

Database IDs

• CAS Number: 18773-93-8
• MDL Number: MFCD00461288
• PubChem SID: 162235452
• PubChem CID: 87784

CALCULATED PROPERTIES

• Acid pKa: 18.680014
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.621091
• LogD (pH = 7.4): 0.6210913
• Log P: 0.6210913
• Molar Refractivity: 43.3284 cm^3
• Polarizability: 17.518541 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50 °C
• Flash Point: >110 °C; >230 °F

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, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7N3O

DETAILS

Sigma Aldrich - 667552

Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of N-acyl imidazolidinones by acylation of imidazolidinone, in the presence of K2CO31
• Acylation of cellulose in DMSO/tetrabutylammonium fluoride trihydrate2