1-[(E)-2-bromoethenyl]-4-(trifluoromethyl)benzene

• ChemBase ID: 801916
• Molecular Formular: C9H6BrF3
• Molecular Mass: 251.0431496
• Monoisotopic Mass: 249.96049685
• SMILES: c1(ccc(cc1)C(F)(F)F)/C=C/Br
• Canonical SMILES: Br/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H6BrF3/c10-6-5-7-1-3-8(4-2-7)9(11,12)13/h1-6H/b6-5+
• InChIKey: GGXGMQKZNYMKEH-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-bromoethenyl]-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-[(E)-2-bromoethenyl]-4-(trifluoromethyl)benzene
• Synonyms: 1-[(E)-2-BROMOVINYL]-4-(TRIFLUOROMETHYL)BENZENE

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0697017
• LogD (pH = 7.4): 4.0697017
• Log P: 4.0697017
• Molar Refractivity: 49.3376 cm^3
• Polarizability: 17.906008 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%