1-(prop-2-en-1-yl)-4-(trifluoromethyl)benzene

• ChemBase ID: 143334
• Molecular Formular: C10H9F3
• Molecular Mass: 186.1736696
• Monoisotopic Mass: 186.06563495
• SMILES: C=CCc1ccc(cc1)C(F)(F)F
• Canonical SMILES: C=CCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H9F3/c1-2-3-8-4-6-9(7-5-8)10(11,12)13/h2,4-7H,1,3H2
• InChIKey: AEVBWCOLYXWNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(prop-2-en-1-yl)-4-(trifluoromethyl)benzene
• Synonyms: 4-Allylbenzotrifluoride; 4-(Trifluoromethyl)allylbenzene; 1-Allyl-4-(trifluoromethyl)benzene; 4-(三氟甲基)烯丙苯; 1-烯丙基-4-(三氟甲基)苯

Database IDs

• CAS Number: 1813-97-4
• MDL Number: MFCD09801115
• PubChem SID: 162237555
• PubChem CID: 11355904

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.949665
• LogD (pH = 7.4): 3.949665
• Log P: 3.949665
• Molar Refractivity: 46.319 cm^3
• Polarizability: 16.629713 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0

PROPERTIES

Physical Property

• Flash Point: 129.2 °F; 54 °C
• Density: 1.112 g/mL at 25 °C
• Refractive Index: n20/D 1.449

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H9F3

DETAILS

Sigma Aldrich - 706779

Packaging
1 g in glass bottle
Application
Reactant for:
• Stereoselective preparation of alkenyl nitriles via FeCl2-catalyzed oxidation1
• Regioselective intermolecular allylic C-H alkylation with bis-sulfoxide/Pd(OAc)2 catalyst2