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

• ChemBase ID: 804936
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c12[nH]c(nc1cc(cc2)OC)CCl
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCl
• InChI: InChI=1S/C9H9ClN2O/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: WZEWEZMUYDNMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methoxy-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-methoxy-1H-1,3-benzodiazole
• Synonyms: 2-(CHLOROMETHYL)-5-METHOXY-1H-BENZIMIDAZOLE

Database IDs

• CAS Number: 14625-40-2

CALCULATED PROPERTIES

• Acid pKa: 11.801349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4774908
• LogD (pH = 7.4): 1.7570075
• Log P: 1.7622412
• Molar Refractivity: 50.6256 cm^3
• Polarizability: 20.812803 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%