1-(chloromethyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 140267
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1ccc2c(c1)nnn2CCl
• Canonical SMILES: ClCn1nnc2c1cccc2
• InChI: InChI=1S/C7H6ClN3/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2
• InChIKey: VSEROABGEVRIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(chloromethyl)-1,2,3-benzotriazole
• Synonyms: 1-(Chloromethyl)benzotriazole; 1-(Chloromethyl)-1H-benzotriazole; 1-(氯甲基)-1H-苯并三唑

Database IDs

• CAS Number: 54187-96-1
• MDL Number: MFCD00216649
• PubChem SID: 24867562; 162234511
• PubChem CID: 3328222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0387115
• LogD (pH = 7.4): 2.0387151
• Log P: 2.0387151
• Molar Refractivity: 53.9135 cm^3
• Polarizability: 17.42952 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-139 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H6ClN3

DETAILS

Sigma Aldrich - 440051

Packaging
10 g in glass bottle
Application
Reactant for preparation of:
• Palladium complexes for applications in Heck coupling reactions1
• Bacterial peptide deformylase (PDF) inhibitors2
• Nonpeptide inhibitors of Human Mast Cell Chymase3
• Reactant for Gewald cyclocondensation reactions4