4-bromo-2-fluoro-5-methylbenzonitrile

• ChemBase ID: 69004
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: C(#N)c1c(cc(c(c1)C)Br)F
• Canonical SMILES: N#Cc1cc(C)c(cc1F)Br
• InChI: InChI=1S/C8H5BrFN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3
• InChIKey: AVBKISZUVMWQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916792-13-7
• MDL Number: MFCD07782073
• PubChem SID: 162034734
• PubChem CID: 34175419

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: 16.541218 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+%