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

• ChemBase ID: 237955
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: n1nc2c(n1C)ccc(c2)CCl
• Canonical SMILES: ClCc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C8H8ClN3/c1-12-8-3-2-6(5-9)4-7(8)10-11-12/h2-4H,5H2,1H3
• InChIKey: LKXUAZIEBAPBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-methyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(chloromethyl)-1-methyl-1,2,3-benzotriazole
• Synonyms: 5-(chloromethyl)-1-methyl-1H-1,2,3-benzotriazole

Database IDs

• MDL Number: MFCD22375311
• PubChem SID: 164293865
• PubChem CID: 22905789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0121965
• LogD (pH = 7.4): 2.0122004
• Log P: 2.0122004
• Molar Refractivity: 59.141 cm^3
• Polarizability: 19.180801 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%