1-benzyl-4-(chloromethyl)-1H-1,2,3-triazole

• ChemBase ID: 65951
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1nc(cn1Cc1ccccc1)CCl
• Canonical SMILES: ClCc1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H10ClN3/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: VDEJEUQPCJMKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(chloromethyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-benzyl-4-(chloromethyl)-1,2,3-triazole
• Synonyms: 1-Benzyl-4-(chloromethyl)-1H-1,2,3-triazole

Database IDs

• CAS Number: 70380-29-9
• MDL Number: MFCD16748189
• PubChem SID: 162031690
• PubChem CID: 12905755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4134154
• LogD (pH = 7.4): 2.413417
• Log P: 2.413417
• Molar Refractivity: 67.2757 cm^3
• Polarizability: 21.277817 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%