1-ethenyl-2-fluoro-3-(trifluoromethyl)benzene

• ChemBase ID: 97744
• Molecular Formular: C9H6F4
• Molecular Mass: 190.1375528
• Monoisotopic Mass: 190.04056307
• SMILES: Fc1c(cccc1C(F)(F)F)C=C
• Canonical SMILES: C=Cc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C9H6F4/c1-2-6-4-3-5-7(8(6)10)9(11,12)13/h2-5H,1H2
• InChIKey: KGUQDQVGARFEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-2-fluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethenyl-2-fluoro-3-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-3-vinylbenzotrifluoride; 1-Ethenyl-2-fluoro-3-(trifluoromethyl)benzene; 2-Fluoro-3-(trifluoromethyl)styrene

Database IDs

• CAS Number: 1298094-29-7
• MDL Number: MFCD18909663
• PubChem SID: 162084303
• PubChem CID: 20069184

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7304983
• LogD (pH = 7.4): 3.7304983
• Log P: 3.7304983
• Molar Refractivity: 41.9344 cm^3
• Polarizability: 14.748946 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold/Store under Argon/Light Sensitive