1-benzoyl-1H-1,2,3-benzotriazole

• ChemBase ID: 139424
• Molecular Formular: C13H9N3O
• Molecular Mass: 223.23006
• Monoisotopic Mass: 223.07456192
• SMILES: c1ccc(cc1)C(=O)n1c2ccccc2nn1
• Canonical SMILES: O=C(n1nnc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C13H9N3O/c17-13(10-6-2-1-3-7-10)16-12-9-5-4-8-11(12)14-15-16/h1-9H
• InChIKey: UJEMOXPSTTXLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-benzoyl-1,2,3-benzotriazole
• Synonyms: 1-Benzoyl-1H-benzotriazole; 1-苯甲酰-1H-苯并三氮唑

Database IDs

• CAS Number: 4231-62-3
• MDL Number: MFCD00451114
• PubChem SID: 162233672; 24881638
• PubChem CID: 570059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4752655
• LogD (pH = 7.4): 2.4752657
• Log P: 2.4752657
• Molar Refractivity: 63.9989 cm^3
• Polarizability: 25.261011 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H9N3O

DETAILS

Sigma Aldrich - 596590

Packaging
1 g in glass bottle
Application
N-Acylbenzotriazoles from Aldrich: Neutral Acylating Reagents