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

• ChemBase ID: 259668
• Molecular Formular: C9H9Cl3N2
• Molecular Mass: 251.54016
• Monoisotopic Mass: 249.98313134
• SMILES: n1c(n(c2c1cc(cc2)Cl)C)CCl.Cl
• Canonical SMILES: ClCc1nc2c(n1C)ccc(c2)Cl.Cl
• InChI: InChI=1S/C9H8Cl2N2.ClH/c1-13-8-3-2-6(11)4-7(8)12-9(13)5-10;/h2-4H,5H2,1H3;1H
• InChIKey: FOUUSMABJLHXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858117
• PubChem SID: 164315578
• PubChem CID: 42962218

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6886184
• LogD (pH = 7.4): 2.7468338
• Log P: 2.7476332
• Molar Refractivity: 53.8639 cm^3
• Polarizability: 21.931587 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%