1-[(E)-2-bromoethenyl]-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 801920
• Molecular Formular: C10H5BrF6
• Molecular Mass: 319.0411192
• Monoisotopic Mass: 317.94788148
• SMILES: c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)/C=C/Br
• Canonical SMILES: Br/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5BrF6/c11-2-1-6-3-7(9(12,13)14)5-8(4-6)10(15,16)17/h1-5H/b2-1+
• InChIKey: HDIUSBDEXDOUNR-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-bromoethenyl]-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-[(E)-2-bromoethenyl]-3,5-bis(trifluoromethyl)benzene
• Synonyms: 1-[(E)-2-BROMOVINYL]-3,5-BIS(TRIFLUOROMETHYL)BENZENE

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9475503
• LogD (pH = 7.4): 4.9475503
• Log P: 4.9475503
• Molar Refractivity: 55.3113 cm^3
• Polarizability: 19.630466 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%