1-chloro-1H-1,2,3-benzotriazole

• ChemBase ID: 64796
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1ccc2c(c1)n(nn2)Cl
• Canonical SMILES: Cln1nnc2c1cccc2
• InChI: InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H
• InChIKey: INOGLHRUEYDAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-chloro-1,2,3-benzotriazole
• Synonyms: 1-Chlorobenzotriazole; 1-Chloro-1,2,3-benzotriazole; 1-Chloro-1H-benzotriazole; N-Chlorobenzotriazole; NSC 186037

Database IDs

• CAS Number: 21050-95-3
• MDL Number: MFCD00054541
• PubChem SID: 162030535
• PubChem CID: 88761

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3943725
• LogD (pH = 7.4): 1.3943734
• Log P: 1.3943734
• Molar Refractivity: 49.7137 cm^3
• Polarizability: 15.6752825 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C364535

Oxidation and chlorination reagent.