2-(chloromethyl)-6-methyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 143864
• Molecular Formular: C9H10Cl2N2
• Molecular Mass: 217.0951
• Monoisotopic Mass: 216.02210369
• SMILES: Cc1ccc2c(c1)[nH]c(n2)CCl.Cl
• Canonical SMILES: ClCc1nc2c([nH]1)cc(cc2)C.Cl
• InChI: InChI=1S/C9H9ClN2.ClH/c1-6-2-3-7-8(4-6)12-9(5-10)11-7;/h2-4H,5H2,1H3,(H,11,12);1H
• InChIKey: QSSHAAPOQLEKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-methyl-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-5-methyl-3H-1,3-benzodiazole hydrochloride
• Synonyms: 2-(Chloromethyl)-6-methyl-1H-benzimidazole hydrochloride

Database IDs

• MDL Number: MFCD18071217
• PubChem SID: 162238081
• PubChem CID: 53398863

CALCULATED PROPERTIES

• Acid pKa: 11.681022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2469144
• LogD (pH = 7.4): 2.4303322
• Log P: 2.4333339
• Molar Refractivity: 49.2036 cm^3
• Polarizability: 20.06395 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H10Cl2N2

DETAILS

Sigma Aldrich - CBR00795

Other Notes
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Legal Information
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