4,6-difluoro-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 291138
• Molecular Formular: C8H6F2N2
• Molecular Mass: 168.1434464
• Monoisotopic Mass: 168.04990464
• SMILES: Cc1nc2c(F)cc(F)cc2[nH]1
• Canonical SMILES: Fc1cc(F)c2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C8H6F2N2/c1-4-11-7-3-5(9)2-6(10)8(7)12-4/h2-3H,1H3,(H,11,12)
• InChIKey: ABQYTBKFUCHTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,6-difluoro-2-methyl-1H-1,3-benzodiazole
• Synonyms: 4,6-Difluoro-2-methyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 874814-18-3
• MDL Number: MFCD09859884
• PubChem SID: 180676669
• PubChem CID: 53216867

CALCULATED PROPERTIES

• Molar Refractivity: 39.842 cm^3
• Polarizability: 15.7670555 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.127329
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5150669
• LogD (pH = 7.4): 1.6656268
• Log P: 1.6679726

PROPERTIES

Product Information

• Purity: 95+%