1-ethyl-6,7-difluoro-1H-1,3-benzodiazole

• ChemBase ID: 291140
• Molecular Formular: C9H8F2N2
• Molecular Mass: 182.1700264
• Monoisotopic Mass: 182.06555471
• SMILES: Fc1c2n(CC)cnc2ccc1F
• Canonical SMILES: CCn1cnc2c1c(F)c(cc2)F
• InChI: InChI=1S/C9H8F2N2/c1-2-13-5-12-7-4-3-6(10)8(11)9(7)13/h3-5H,2H2,1H3
• InChIKey: XAZWKKRGQRHLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6,7-difluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-6,7-difluoro-1,3-benzodiazole
• Synonyms: 1-Ethyl-6,7-difluoro-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1314987-78-4
• MDL Number: MFCD19684115
• PubChem SID: 180676671
• PubChem CID: 54758749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6406837
• LogD (pH = 7.4): 2.1105154
• Log P: 2.125392
• Molar Refractivity: 45.0466 cm^3
• Polarizability: 17.590206 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%