4-(4-bromo-2-fluorophenyl)butanenitrile

• ChemBase ID: 291613
• Molecular Formular: C10H9BrFN
• Molecular Mass: 242.0875632
• Monoisotopic Mass: 240.99023951
• SMILES: N#CCCCc1ccc(Br)cc1F
• Canonical SMILES: N#CCCCc1ccc(cc1F)Br
• InChI: InChI=1S/C10H9BrFN/c11-9-5-4-8(10(12)7-9)3-1-2-6-13/h4-5,7H,1-3H2
• InChIKey: VYVVZEIJTZBUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-2-fluorophenyl)butanenitrile
• IUPAC Traditional name: 4-(4-bromo-2-fluorophenyl)butanenitrile
• Synonyms: 4-(4-Bromo-2-fluorophenyl)butanenitrile

Database IDs

• CAS Number: 1057672-39-5
• MDL Number: MFCD09744540
• PubChem SID: 180677144
• PubChem CID: 53434561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4695349
• LogD (pH = 7.4): 3.4695349
• Log P: 3.4695349
• Molar Refractivity: 53.3861 cm^3
• Polarizability: 20.076084 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%