5-ethenyl-1,2,3-trifluorobenzene

• ChemBase ID: 97629
• Molecular Formular: C8H5F3
• Molecular Mass: 158.1205096
• Monoisotopic Mass: 158.03433482
• SMILES: Fc1c(c(cc(c1)C=C)F)F
• Canonical SMILES: C=Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H5F3/c1-2-5-3-6(9)8(11)7(10)4-5/h2-4H,1H2
• InChIKey: SBZYGHMGBOZTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-1,2,3-trifluorobenzene
• IUPAC Traditional name: 5-ethenyl-1,2,3-trifluorobenzene
• Synonyms: 5-Ethenyl-1,2,3-trifluorobenzene; 1,2,3-Trifluoro-5-vinylbenzene; 3,4,5-Trifluorostyrene

Database IDs

• CAS Number: 159294-99-2
• MDL Number: MFCD18632531
• PubChem SID: 162084223
• PubChem CID: 15217121

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1380537
• LogD (pH = 7.4): 3.1380537
• Log P: 3.1380537
• Molar Refractivity: 36.3935 cm^3
• Polarizability: 12.99482 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

Apollo Scientific Ltd - PC48409

Stabilised with 4-tert-butylcatechol