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

• ChemBase ID: 52869
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: c12c(n(c(n1)CCl)C)cccc2
• Canonical SMILES: ClCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C9H9ClN2/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3
• InChIKey: WRGVPFAJPMIYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-1-methyl-1,3-benzodiazole
• Synonyms: 2-(Chloromethyl)-1-methyl-1H-benzo[d]imidazole; 2-(chloromethyl)-1-methyl-1H-benzimidazole; [2-(chloromethyl)-1,3-benzodiazol-1-yl]methyl

Database IDs

• CAS Number: 4760-35-4
• MDL Number: MFCD00457523
• PubChem SID: 162057632
• PubChem CID: 248044

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: 93 - 95 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%