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4-(Trifluoromethyl)phenylacetylene

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Name

4-(Trifluoromethyl)phenylacetylene

EINECS N/A
CAS No. 705-31-7 Density 1.216 g/cm3
PSA 0.00000 LogP 2.68670
Solubility N/A Melting Point N/A
Formula C9H5F3 Boiling Point 155.192 °C at 760 mmHg
Molecular Weight 170.134 Flash Point 40.245 °C
Transport Information UN 1993 3/PG 2 Appearance N/A
Safety 16-26-36-45 Risk Codes 11
Molecular Structure Molecular Structure of 705-31-7 (4'-TRIFLUOROMETHYLPHENYL ACETYLENE) Hazard Symbols FlammableF,IrritantXi,HighlyF+
Synonyms

Toluene,p-ethynyl-a,a,a-trifluoro- (7CI,8CI);1-Ethynyl-4-(trifluoromethyl)benzene;4-(Trifluoromethyl)ethynylbenzene;4-(Trifluoromethyl)phenylacetylene;4-Ethynyl(trifluoromethyl)benzene;4-Ethynyl-a,a,a-trifluorotoluene;4-Trifluorophenylacetylene;[4-(Trifluoromethyl)phenyl]ethyne;p-(Trifluoromethyl)phenylacetylene;

Article Data 41

4-(Trifluoromethyl)phenylacetylene Specification

The CAS register number of 4-(Trifluoromethyl)phenylacetylene is 705-31-7. It also can be called as 4-Ethynyltrifluoroluene and the systematic name about this chemical is 1-ethynyl-4-(trifluoromethyl)benzene. The molecular formula about this chemical is C9H5F3 and the molecular weight is 170.13. It belongs to the following product categories which include Alkynyl; Halogenated Hydrocarbons; Organic Building Blocks and so on.

Physical properties about 4-(Trifluoromethyl)phenylacetylene are: (1)ACD/LogP: 3.49; (2)ACD/LogD (pH 5.5): 3.486; (3)ACD/LogD (pH 7.4): 3.486; (4)ACD/BCF (pH 5.5): 262.823; (5)ACD/BCF (pH 7.4): 262.823; (6)ACD/KOC (pH 5.5): 1877.591; (7)ACD/KOC (pH 7.4): 1877.591; (8)Index of Refraction: 1.467; (9)Molar Refractivity: 38.804 cm3; (10)Molar Volume: 139.922 cm3; (11)Polarizability: 15.383x10-24cm3; (12)Surface Tension: 29.156 dyne/cm; (13)Enthalpy of Vaporization: 37.579 kJ/mol; (14)Boiling Point: 155.192 °C at 760 mmHg; (15)Vapour Pressure: 3.945 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-(1,2-dibromo-ethyl)-4-trifluoromethyl-benzene. The yield is about 55 %.

Uses of 4-(Trifluoromethyl)phenylacetylene: it can be used to produce 1-[4-(trifluoromethyl)phenyl]ethan-1-one at temperature of 100 °C. This reaction will need reagent H2O, Tf2NH and solvent dioxane with reaction time of 78 hour(s). The yield is about 48%.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable. When you are using it, please wear suitable protective clothing and keep away from sources of ignition. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: C#Cc1ccc(cc1)C(F)(F)F
(2)InChI: InChI=1/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
(3)InChIKey: XTKBMZQCDBHHKY-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
(5)Std. InChIKey: XTKBMZQCDBHHKY-UHFFFAOYSA-N

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