5,6-difluoro-1H-1,3-benzodiazole

• ChemBase ID: 254152
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: n1c2c(cc(c(c2)F)F)[nH]c1
• Canonical SMILES: Fc1cc2[nH]cnc2cc1F
• InChI: InChI=1S/C7H4F2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)
• InChIKey: IAYQNPPZFVAZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-difluoro-1H-1,3-benzodiazole
• Synonyms: 5,6-difluoro-1H-benzimidazole

Database IDs

• CAS Number: 78581-99-4
• MDL Number: MFCD02031530
• PubChem SID: 164310062
• PubChem CID: 345375

CALCULATED PROPERTIES

• Acid pKa: 12.01565
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0499557
• LogD (pH = 7.4): 1.5293138
• Log P: 1.5449079
• Molar Refractivity: 35.4013 cm^3
• Polarizability: 14.009847 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%