5-bromo-2-fluoro-4-methylbenzonitrile

• ChemBase ID: 294892
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: N#Cc1cc(Br)c(C)cc1F
• Canonical SMILES: N#Cc1cc(Br)c(cc1F)C
• InChI: InChI=1S/C8H5BrFN/c1-5-2-8(10)6(4-11)3-7(5)9/h2-3H,1H3
• InChIKey: QTPIMXBTXKQSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-4-methylbenzonitrile
• IUPAC Traditional name: 5-bromo-2-fluoro-4-methylbenzonitrile
• Synonyms: 5-Bromo-2-fluoro-4-methylbenzonitrile

Database IDs

• CAS Number: 1269493-45-9
• MDL Number: MFCD18452117
• PubChem SID: 180680423
• PubChem CID: 66524926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2542179
• LogD (pH = 7.4): 3.2542179
• Log P: 3.2542179
• Molar Refractivity: 44.66 cm^3
• Polarizability: 16.541258 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%