1-(4-chlorobenzoyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 139422
• Molecular Formular: C13H8ClN3O
• Molecular Mass: 257.67512
• Monoisotopic Mass: 257.03558957
• SMILES: c1ccc2c(c1)nnn2C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C13H8ClN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H
• InChIKey: BLJBQVQHDXUDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(4-chlorobenzoyl)-1,2,3-benzotriazole
• Synonyms: 1H-Benzotriazol-1-yl(4-chlorophenyl)methanone; 1-(4-Chlorobenzoyl)-1H-benzotriazole; 1H-苯并三唑-1-基(4-氯苯基)甲酮; 1-(4-氯苯甲酰)-1H-苯并三唑

Database IDs

• CAS Number: 4231-70-3
• MDL Number: MFCD00475616
• PubChem SID: 24881647; 162233670
• PubChem CID: 746939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0793102
• LogD (pH = 7.4): 3.0793104
• Log P: 3.0793104
• Molar Refractivity: 68.8037 cm^3
• Polarizability: 27.112707 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139 °C(lit.)

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): C13H8ClN3O

DETAILS

Sigma Aldrich - 596701

Packaging
1 g in glass bottle
Application
Reactant for:
• Acylation of sodium azide with N-acylbenzotiazoles1
• Gas-phase thermolysis2
• Chemoselective reduction3Reactant for synthesis of:
• Diketone oximes by phenylation4
• Amides by acylation of amines5
• 1,2-Diketones by coupling of N-acylbenzotriazoles6