(3,3,3-trifluoroprop-1-en-2-yl)benzene

• ChemBase ID: 93186
• Molecular Formular: C9H7F3
• Molecular Mass: 172.1470896
• Monoisotopic Mass: 172.04998488
• SMILES: FC(C(=C)c1ccccc1)(F)F
• Canonical SMILES: C=C(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C9H7F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-6H,1H2
• InChIKey: RQXPGOCXZHCXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3,3-trifluoroprop-1-en-2-yl)benzene
• IUPAC Traditional name: (3,3,3-trifluoroprop-1-en-2-yl)benzene
• Synonyms: (3,3,3-Trifluoroprop-1-en-2-yl)benzene, [1-(Trifluoromethyl)vinyl]benzene; alpha-(Trifluoromethyl)styrene 97%

Database IDs

• CAS Number: 384-64-5
• MDL Number: MFCD00081197
• PubChem SID: 162079871
• PubChem CID: 2777817

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3737695
• LogD (pH = 7.4): 3.3737695
• Log P: 3.3737695
• Molar Refractivity: 40.9588 cm^3
• Polarizability: 14.896956 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-148.5°C
• Flash Point: 37°C
• Density: 1.167
• Refractive Index: 1.4603

Safety Information

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