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

• ChemBase ID: 55727
• Molecular Formular: C8H8Cl2N2
• Molecular Mass: 203.06852
• Monoisotopic Mass: 202.00645363
• SMILES: c1(ccc2c(c1)nc([nH]2)Cl)C.Cl
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)Cl.Cl
• InChI: InChI=1S/C8H7ClN2.ClH/c1-5-2-3-6-7(4-5)11-8(9)10-6;/h2-4H,1H3,(H,10,11);1H
• InChIKey: NGRHTOLPMPRCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19104827
• PubChem SID: 162060490
• PubChem CID: 56773725

CALCULATED PROPERTIES

• Acid pKa: 9.696341
• 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
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false