1-ethenyl-4-(trifluoromethyl)benzene

• ChemBase ID: 100333
• Molecular Formular: C9H7F3
• Molecular Mass: 172.1470896
• Monoisotopic Mass: 172.04998488
• SMILES: FC(c1ccc(cc1)C=C)(F)F
• Canonical SMILES: C=Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h2-6H,1H2
• InChIKey: CEWDRCQPGANDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethenyl-4-(trifluoromethyl)benzene
• Synonyms: 4-Vinylbenzotrifluoride; 1-Ethenyl-4-(trifluoromethyl)benzene; 4-(Trifluoromethyl)styrene 98%; 4-(Trifluoromethyl)styrene; 对三氟甲基苯乙烯; 4-(三氟甲基)苯乙烯

Database IDs

• CAS Number: 402-50-6
• MDL Number: MFCD00075539
• Beilstein Number: 1863548
• PubChem SID: 162086639; 24889571; 24862997
• PubChem CID: 2782798

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: 14.886362 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-66 °C/40 mmHg(lit.); 65-66°C/40mm; 65-66°C/40mm
• Flash Point: 107.6 °F; 42 °C; 42°C; 42°C(108°F)
• Density: 1.165; 1.165 g/mL at 25 °C(lit.)
• Refractive Index: 1.466; n20/D 1.466(lit.); n20/D 1.467

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon; Moisture & Light Sensitive
• 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: 23-26-37-60; 26-36/37
• TSCA Listed: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%; 98%, stab.
• Grade: purum
• Contains: 0.1% 4-tert-butylcatechol as inhibitor
• Linear Formula: CF3C6H4CH=CH2

DETAILS

Apollo Scientific Ltd - PC8732

Stabilised with 0.1% 4-tert-butylcatechol

Sigma Aldrich - 369608

Packaging
1 g in glass bottle