1-ethenyl-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 9528
• Molecular Formular: C10H6F6
• Molecular Mass: 240.1450592
• Monoisotopic Mass: 240.03736951
• SMILES: c1(cc(cc(c1)C=C)C(F)(F)F)C(F)(F)F
• Canonical SMILES: C=Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6/c1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h2-5H,1H2
• InChIKey: LFICVUCVPKKPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethenyl-3,5-bis(trifluoromethyl)benzene
• Synonyms: 1,3-Bis(trifluoromethyl)-5-vinylbenzene; 3,5-Bis(trifluoromethyl)styrene 98%; 3,5-Bis(trifluoromethyl)styrene; 3,5-Bis(trifluoromethyl)styrene; 3,5-二(三氟甲基)苯乙烯

Database IDs

• CAS Number: 349-59-7
• MDL Number: MFCD00075538
• PubChem SID: 160972835; 24862994
• PubChem CID: 2773242

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.465645
• LogD (pH = 7.4): 4.465645
• Log P: 4.465645
• Molar Refractivity: 47.6917 cm^3
• Polarizability: 16.455822 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7-8 °C(lit.); 7-8°C; 7-8°C
• Boiling Point: 59-61°C/20mm; 60 °C/20 mmHg(lit.); 60°C/20mm
• Flash Point: 122 °F; 50 °C; 50°C; 50°C(122°F)
• Density: 1.334; 1.334 g/mL at 25 °C(lit.)
• Refractive Index: 1.4250; n20/D 1.425(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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: 97%; 98%; 98%, stab.; 99%
• Contains: 0.1% 4-tert-butylcatechol as inhibitor
• Linear Formula: (CF3)2C6H3CH=CH2

DETAILS

Apollo Scientific Ltd - PC9182

Stabilised with 4-tert-Butylcatechol

Sigma Aldrich - 369586

Packaging
1 g in glass bottle