1-ethenyl-2-(trifluoromethyl)benzene

• ChemBase ID: 94579
• Molecular Formular: C9H7F3
• Molecular Mass: 172.1470896
• Monoisotopic Mass: 172.04998488
• SMILES: FC(c1c(cccc1)C=C)(F)F
• Canonical SMILES: C=Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h2-6H,1H2
• InChIKey: VGWWQZSCLBZOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethenyl-2-(trifluoromethyl)benzene
• Synonyms: 2-(Trifluoromethyl)styrene; 2-Vinylbenzotrifluoride; 2-(Trifluoromethyl)styrene; 2-(三氟甲基)苯乙烯

Database IDs

• CAS Number: 395-45-9
• EC Number: 206-902-2
• MDL Number: MFCD00035984
• PubChem SID: 162081233; 24862995
• PubChem CID: 2778198

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5877964
• LogD (pH = 7.4): 3.5877964
• Log P: 3.5877964
• Molar Refractivity: 41.718 cm^3
• Polarizability: 14.887571 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61 °C/40 mmHg(lit.); 61°C
• Flash Point: 107.6 °F; 42 °C; 42°C
• Density: 1.175; 1.175 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 99%
• Contains: 0.1% 4-tert-butylcatechol as inhibitor
• Linear Formula: CF3C6H4CH=CH2

DETAILS

Apollo Scientific Ltd - PC1998

Stabilised with 4-tert-butylcatechol

Sigma Aldrich - 369594

Packaging
1 g in glass bottle