2-bromo-4-fluoro-5-methylbenzonitrile

• ChemBase ID: 94172
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: N#Cc1c(cc(c(c1)C)F)Br
• Canonical SMILES: N#Cc1cc(C)c(cc1Br)F
• InChI: InChI=1S/C8H5BrFN/c1-5-2-6(4-11)7(9)3-8(5)10/h2-3H,1H3
• InChIKey: GFLYZSZBOYNJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916792-07-9
• MDL Number: MFCD07782070
• PubChem SID: 162080827
• PubChem CID: 26985255

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: 16.543898 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%