2-bromo-4-fluoro-6-methylbenzonitrile

• ChemBase ID: 70926
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: C(#N)c1c(cc(cc1C)F)Br
• Canonical SMILES: N#Cc1c(C)cc(cc1Br)F
• InChI: InChI=1S/C8H5BrFN/c1-5-2-6(10)3-8(9)7(5)4-11/h2-3H,1H3
• InChIKey: JHKAGGIPLGOTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-6-methylbenzonitrile
• IUPAC Traditional name: 2-bromo-4-fluoro-6-methylbenzonitrile
• Synonyms: 2-Bromo-4-fluoro-6-methylbenzonitrile

Database IDs

• CAS Number: 916792-09-1
• MDL Number: MFCD07782071
• PubChem SID: 162036634
• PubChem CID: 34175413

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: 16.54354 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%