3-(4-bromo-2-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 43230
• Molecular Formular: C9H5BrFNO
• Molecular Mass: 242.0445032
• Monoisotopic Mass: 240.95385401
• SMILES: c1c(ccc(c1F)C(=O)CC#N)Br
• Canonical SMILES: N#CCC(=O)c1ccc(cc1F)Br
• InChI: InChI=1S/C9H5BrFNO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: JYQGDFCINOSMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-bromo-2-fluorophenyl)-3-oxopropanenitrile
• Synonyms: (4-Bromo-2-fluorobenzoyl)acetonitrile; 3-(4-Bromo-2-fluorophenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 267880-92-2
• MDL Number: MFCD09607907
• PubChem SID: 162047993
• PubChem CID: 24213794

CALCULATED PROPERTIES

• Acid pKa: 12.201522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3925252
• LogD (pH = 7.4): 2.3925183
• Log P: 2.3925252
• Molar Refractivity: 49.6234 cm^3
• Polarizability: 18.452171 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%