4-chloro-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 291116
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: Cc1nc2c(Cl)cccc2[nH]1
• Canonical SMILES: Cc1nc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C8H7ClN2/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: LRJKAKFRLUGCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-chloro-2-methyl-1H-1,3-benzodiazole
• Synonyms: 4-Chloro-2-methyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 5599-82-6
• MDL Number: MFCD02572038
• PubChem SID: 180676647
• PubChem CID: 1484897

CALCULATED PROPERTIES

• Acid pKa: 12.468602
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.688537
• LogD (pH = 7.4): 1.9810424
• Log P: 1.9866134
• Molar Refractivity: 44.214 cm^3
• Polarizability: 18.296995 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%