6-chloro-2,5-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 291115
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: Cc1c(Cl)cc2[nH]c(C)nc2c1
• Canonical SMILES: Cc1[nH]c2c(n1)cc(c(c2)Cl)C
• InChI: InChI=1S/C9H9ClN2/c1-5-3-8-9(4-7(5)10)12-6(2)11-8/h3-4H,1-2H3,(H,11,12)
• InChIKey: DIYFYTRPWDXBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,5-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2,6-dimethyl-3H-1,3-benzodiazole
• Synonyms: 6-Chloro-2,5-dimethyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 221548-24-9
• MDL Number: MFCD15143570
• PubChem SID: 180676646
• PubChem CID: 10678955

CALCULATED PROPERTIES

• Acid pKa: 12.642503
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4358517
• LogD (pH = 7.4): 2.4124737
• Log P: 2.5000348
• Molar Refractivity: 49.2552 cm^3
• Polarizability: 20.03504 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%