5-bromo-1-ethyl-6-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 291314
• Molecular Formular: C9H8BrFN2
• Molecular Mass: 243.0756232
• Monoisotopic Mass: 241.98548849
• SMILES: Fc1c(Br)cc2c(n(CC)cn2)c1
• Canonical SMILES: CCn1cnc2c1cc(F)c(c2)Br
• InChI: InChI=1S/C9H8BrFN2/c1-2-13-5-12-8-3-6(10)7(11)4-9(8)13/h3-5H,2H2,1H3
• InChIKey: RGJHYJSIEDJFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-ethyl-6-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-1-ethyl-6-fluoro-1,3-benzodiazole
• Synonyms: 5-Bromo-1-ethyl-6-fluoro-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1261988-22-0
• MDL Number: MFCD18311865
• PubChem SID: 180676845
• PubChem CID: 53216932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4786813
• LogD (pH = 7.4): 2.7461066
• Log P: 2.7514427
• Molar Refractivity: 52.453 cm^3
• Polarizability: 20.728361 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%