4-(bromomethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole

• ChemBase ID: 51499
• Molecular Formular: C9H7BrClN3
• Molecular Mass: 272.52898
• Monoisotopic Mass: 270.95118692
• SMILES: n1n(cc(n1)CBr)c1ccc(cc1)Cl
• Canonical SMILES: BrCc1nnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7BrClN3/c10-5-8-6-14(13-12-8)9-3-1-7(11)2-4-9/h1-4,6H,5H2
• InChIKey: WJZPLBUTOBELLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(bromomethyl)-1-(4-chlorophenyl)-1,2,3-triazole
• Synonyms: 4-(Bromomethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole

Database IDs

• MDL Number: MFCD16622800
• PubChem SID: 162056262
• PubChem CID: 51072015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1364412
• LogD (pH = 7.4): 3.1364424
• Log P: 3.1364424
• Molar Refractivity: 59.9097 cm^3
• Polarizability: 22.983389 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%