2-[(4-bromo-2-fluorophenyl)methylidene]propanedinitrile

• ChemBase ID: 95008
• Molecular Formular: C10H4BrFN2
• Molecular Mass: 251.0545632
• Monoisotopic Mass: 249.95418836
• SMILES: Fc1cc(ccc1C=C(C#N)C#N)Br
• Canonical SMILES: N#CC(=Cc1ccc(cc1F)Br)C#N
• InChI: InChI=1S/C10H4BrFN2/c11-9-2-1-8(10(12)4-9)3-7(5-13)6-14/h1-4H
• InChIKey: YKXHGAAQYXIMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromo-2-fluorophenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(4-bromo-2-fluorophenyl)methylidene]propanedinitrile
• Synonyms: 4-Bromo-2-fluorobenzylidenemalononitrile; 4-Bromo-2-fluorobenzalmalononitrile 97%

Database IDs

• MDL Number: MFCD03094179
• PubChem SID: 162081659
• PubChem CID: 845654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.084015
• LogD (pH = 7.4): 3.084015
• Log P: 3.084015
• Molar Refractivity: 54.932 cm^3
• Polarizability: 19.824165 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant