CAS No.705-28-2,3-ETHYNYL-ALPHA ALPHA ALPHA-TRIFLUORO& Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	705-28-2
Name:	3-ETHYNYL-ALPHA ALPHA ALPHA-TRIFLUORO&
Article Data:	19

Formula:	C₉H₅F₃
Molecular Weight:	170.134
Synonyms:	Benzene, 1-ethynyl-3-(trifluoromethyl)-;1-ethynyl-3-(trifluoromethyl)benzene;3-Ethynylbenzotrifluoride;
Density:	1.21 g/cm³
Boiling Point:	162.9 °C at 760 mmHg
Flash Point:	44.6 °C
Hazard Symbols:	Xn
Risk Codes:	10-20/21/22
Safety:	16-26-36-45
Transport Information:	UN 1993
PSA:	0.00000
LogP:	2.68670

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Specification

The 3-(Trifluoromethyl)phenylacetylene with the CAS number 705-28-2 is also called Benzene, 1-ethynyl-3-(trifluoromethyl)-. The systematic name is 1-ethynyl-3-(trifluoromethyl)benzene. Its molecular formula is C₉H₅F₃. This chemical belongs to the following product categories: (1)Alkynyl; (2)Halogenated Hydrocarbons; (3)Organic Building Blocks.

The properties of the 3-(Trifluoromethyl)phenylacetylene are: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 106.78; (6)ACD/BCF (pH 7.4): 106.78; (7)ACD/KOC (pH 5.5): 985.4; (8)ACD/KOC (pH 7.4): 985.4; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 38.8 cm³; (15)Molar Volume: 139.9 cm³; (16)Polarizability: 15.38×10^-24cm³; (17)Surface Tension: 29.1 dyne/cm; (18)Enthalpy of Vaporization: 38.31 kJ/mol; (19)Vapour Pressure: 2.76 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is flammable and harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Secondly in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Thirdly in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible). Finally you should keep this chemical away from sources of ignition.

Preparation: This chemical can be prepared by trimethyl-(3-trifluoromethyl-phenylethynyl)-silane. This reaction needs reagent anhydrous potassium carbonate and solvent methanol at temperature of 25 °C. The reaction time is 16 hours. The yield is 59.8%.

Uses: This chemical can prepare C₉H₅Br₃F₃P. This reaction needs reagent PBr₃. The reaction needs Irradiation. The yield is 89%.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C#C)c1
(2)InChI: InChI=1/C9H5F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h1,3-6H
(3)InChIKey: PAHXLHWOHJTWRU-UHFFFAOYAQ