2-chloro-5-methyl-1H-1,3-benzodiazole

• ChemBase ID: 309701
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: n1c([nH]c2c1cc(cc2)C)Cl
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)Cl
• InChI: InChI=1S/C8H7ClN2/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H,10,11)
• InChIKey: KBSHNSLMNALPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-5-methyl-1H-1,3-benzodiazole
• Synonyms: 2-chloro-5-methyl-1H-benzimidazole

Database IDs

• CAS Number: 4887-94-9
• MDL Number: MFCD11044661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6800046
• LogD (pH = 7.4): 2.6849313
• Log P: 2.6869397
• Molar Refractivity: 45.0356 cm^3
• Polarizability: 18.357967 Å^3
• Polar Surface Area: 28.68 Å^2