4,5-difluoro-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 8952
• Molecular Formular: C8H6F2N2
• Molecular Mass: 168.1434464
• Monoisotopic Mass: 168.04990464
• SMILES: c1(ccc2c(c1F)nc([nH]2)C)F
• Canonical SMILES: Fc1ccc2c(c1F)nc([nH]2)C
• InChI: InChI=1S/C8H6F2N2/c1-4-11-6-3-2-5(9)7(10)8(6)12-4/h2-3H,1H3,(H,11,12)
• InChIKey: AHADTXWZEGNYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-difluoro-2-methyl-1H-1,3-benzodiazole
• Synonyms: 4,5-Difluoro-2-methylbenzimidazole

Database IDs

• CAS Number: 229957-09-9
• MDL Number: MFCD00665871
• PubChem SID: 160972259
• PubChem CID: 2737025

CALCULATED PROPERTIES

• Acid pKa: 12.718764
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.493983
• LogD (pH = 7.4): 1.6652339
• Log P: 1.6679726
• Molar Refractivity: 39.842 cm^3
• Polarizability: 15.763893 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false