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2'-Trifluoromethylphenyl acetylene

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Name

2'-Trifluoromethylphenyl acetylene

EINECS N/A
CAS No. 704-41-6 Density 1.21 g/cm3
PSA 0.00000 LogP 2.68670
Solubility Sparingly soluble in water. Melting Point N/A
Formula C9H5F3 Boiling Point 168.1 °C at 760 mmHg
Molecular Weight 170.134 Flash Point 47.5 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 10
Molecular Structure Molecular Structure of 704-41-6 (2'-Trifluoromethylphenyl acetylene) Hazard Symbols IrritantXi
Synonyms

2-Ethynyl-Alpha,Alpha,Alpha- Trifluorotoluene;2'-Trifluoromethylphenylacetylene;

Article Data 8

2'-Trifluoromethylphenyl acetylene Specification

The 2'-Trifluoromethylphenyl acetylene, with CAS registry number 704-41-6, has the systematic name of 1-ethynyl-2-(trifluoromethyl)benzene. Besides this, it is also called Benzene, 1-ethynyl-2-(trifluoromethyl)-. And the chemical formula of this chemical is C9H5F3.

Physical properties of 2'-Trifluoromethylphenyl acetylene: (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)Density: 1.21 g/cm3; (19)Flash Point: 47.5 °C; (20)Enthalpy of Vaporization: 38.79 kJ/mol; (21)Boiling Point: 168.1 °C at 760 mmHg; (22)Vapour Pressure: 2.18 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2'-Trifluoromethylphenyl acetylene is flammable. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccccc1C#C
(2)InChI: InChI=1/C9H5F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h1,3-6H
(3)InChIKey: OOZKONVIIMFOKW-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C9H5F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h1,3-6H
(5)Std. InChIKey: OOZKONVIIMFOKW-UHFFFAOYSA-N

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