1-ethenyl-2,3-difluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 99358
• Molecular Formular: C9H5F5
• Molecular Mass: 208.128016
• Monoisotopic Mass: 208.03114126
• SMILES: FC(c1c(c(c(cc1)C=C)F)F)(F)F
• Canonical SMILES: C=Cc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F5/c1-2-5-3-4-6(9(12,13)14)8(11)7(5)10/h2-4H,1H2
• InChIKey: YZHLHNQKRMOLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-2,3-difluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethenyl-2,3-difluoro-4-(trifluoromethyl)benzene
• Synonyms: 2,3-Difluoro-4-(trifluoromethyl)styrene; 2,3-Difluoro-4-vinylbenzotrifluoride

Database IDs

• PubChem SID: 162105295
• PubChem CID: 51342044

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8732002
• LogD (pH = 7.4): 3.8732002
• Log P: 3.8732002
• Molar Refractivity: 42.1508 cm^3
• Polarizability: 14.6687565 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant