2-(chloromethyl)-1-methyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 267055
• Molecular Formular: C9H10Cl2N2
• Molecular Mass: 217.0951
• Monoisotopic Mass: 216.02210369
• SMILES: n1c(n(c2c1cccc2)C)CCl.Cl
• Canonical SMILES: ClCc1nc2c(n1C)cccc2.Cl
• InChI: InChI=1S/C9H9ClN2.ClH/c1-12-8-5-3-2-4-7(8)11-9(12)6-10;/h2-5H,6H2,1H3;1H
• InChIKey: GZPFUBWTJVWDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040123
• PubChem SID: 164322965
• PubChem CID: 12266803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0504076
• LogD (pH = 7.4): 2.14227
• Log P: 2.1435885
• Molar Refractivity: 49.0591 cm^3
• Polarizability: 20.062357 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.143

Product Information

• Purity: 95%