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

• ChemBase ID: 33119
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: n1c([nH]c2c1cc(cc2)C)CCl
• Canonical SMILES: ClCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C9H9ClN2/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: CBRYYRQILDVDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80567-68-6
• MDL Number: MFCD06150298
• PubChem SID: 160996426
• PubChem CID: 266289

CALCULATED PROPERTIES

• Acid pKa: 11.738524
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.161663
• LogD (pH = 7.4): 2.428429
• Log P: 2.4333339
• Molar Refractivity: 49.2036 cm^3
• Polarizability: 20.063686 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%