1-ethenyl-3-(trifluoromethyl)benzene

• ChemBase ID: 97125
• Molecular Formular: C9H7F3
• Molecular Mass: 172.1470896
• Monoisotopic Mass: 172.04998488
• SMILES: FC(c1cccc(c1)C=C)(F)F
• Canonical SMILES: C=Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h2-6H,1H2
• InChIKey: ARHOUOIHKWELMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethenyl-3-(trifluoromethyl)benzene
• Synonyms: 3-(Trifluoromethyl)styrene; 1-(Trifluoromethyl)-3-vinylbenzene; 3-Vinylbenzotrifluoride; 3-(Trifluoromethyl)styrene 99%; 3-(三氟甲基)苯乙烯

Database IDs

• CAS Number: 402-24-4
• MDL Number: MFCD00075481
• PubChem SID: 24862690; 162083741
• PubChem CID: 520986

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: 14.886502 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64.5 °C/40 mmHg(lit.); 64.5°C/40mm
• Flash Point: 107.6 °F; 42 °C; 42°C
• Density: 1.161; 1.161 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive/Store under Argon/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: 4-tert-butylcatechol as inhibitor
• Linear Formula: CF3C6H4CH=CH2

DETAILS

Apollo Scientific Ltd - PC4018

Stabilised with 4-tert-butylcatechol

Sigma Aldrich - 366692

Packaging
1 g in glass bottle