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

• ChemBase ID: 75313
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: [nH]1c(nc2cc(ccc12)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C8H7ClN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: NICFDLORAOTXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2818-69-1
• MDL Number: MFCD00014559
• PubChem SID: 162040231
• PubChem CID: 76063

CALCULATED PROPERTIES

• Acid pKa: 12.5996275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3416018
• LogD (pH = 7.4): 1.9656593
• Log P: 1.9866134
• Molar Refractivity: 44.214 cm^3
• Polarizability: 18.271729 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%