(trifluoroethenyl)benzene

• ChemBase ID: 52972
• Molecular Formular: C8H5F3
• Molecular Mass: 158.1205096
• Monoisotopic Mass: 158.03433482
• SMILES: c1cccc(c1)C(=C(F)F)F
• Canonical SMILES: FC(=C(F)F)c1ccccc1
• InChI: InChI=1S/C8H5F3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H
• InChIKey: SUTQSIHGGHVXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trifluoroethenyl)benzene
• IUPAC Traditional name: benzene, (trifluoroethenyl)-
• Synonyms: (1,2,2-Trifluorovinyl)benzene; alpha,beta,beta-Trifluorostyrene; 1',2',2'-Trifluorostyrene

Database IDs

• CAS Number: 447-14-3
• MDL Number: MFCD00221781
• PubChem SID: 162057735
• PubChem CID: 67971

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.581818
• LogD (pH = 7.4): 2.581818
• Log P: 2.581818
• Molar Refractivity: 47.0017 cm^3
• Polarizability: 13.094584 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -23.5°C
• Boiling Point: 68°C/75mm
• Density: 1.22
• Refractive Index: 1.4741

Safety Information

• Storage Warning: Flammable/Irritant/Store at -20°C; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Apollo Scientific Ltd - PC3909

Store below -40C to prevent cyclodimerisation, Inhibitors will not prevent dimerization! 90% active