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CAS No.: | 158816-55-8 |
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Name: | 3,4,5-TRIFLUOROPHENYLACETYLENE |
Molecular Structure: | |
Formula: | C8H3F3 |
Molecular Weight: | 156.107 |
Synonyms: | 1-Ethynyl-3,4,5-trifluorobenzene;3,4,5-Trifluorophenylethyne;5-Ethynyl-1,2,3-trifluorobenzene; |
Density: | 1.278 g/cm3 |
Boiling Point: | 146.327 °C at 760 mmHg |
Flash Point: | 35.157 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 45 |
PSA: | 0.00000 |
LogP: | 2.08520 |
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The Benzene, 5-ethynyl-1, 2, 3-trifluoro-, with the CAS registry number 158816-55-8, is also known as 3, 4, 5-Trifluorophenylacetylene. It belongs to the product category of Halide. This chemical's molecular formula is C8H3F3 and molecular weight is 156.1. What's more, its IUPAC name is 5-Ethynyl-1, 2, 3-trifluorobenzene. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzene, 5-ethynyl-1, 2, 3-trifluoro- are: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 66; (6)ACD/BCF (pH 7.4): 66; (7)ACD/KOC (pH 5.5): 696; (8)ACD/KOC (pH 7.4): 696; (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: 1.471; (14)Molar Refractivity: 34.151 cm3; (15)Molar Volume: 122.126 cm3; (16)Polarizability: 13.539×10-24 cm3; (17)Surface Tension: 29.74 dyne/cm; (18)Density: 1.278 g/cm3; (19)Flash Point: 35.157 °C; (20)Enthalpy of Vaporization: 36.753 kJ/mol; (21)Boiling Point: 146.327 °C at 760 mmHg; (22)Vapour Pressure: 5.889 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: C#Cc1cc(c(c(c1)F)F)F
(2) InChI: InChI=1/C8H3F3/c1-2-5-3-6(9)8(11)7(10)4-5/h1,3-4H
(3) InChIKey: BZXWRVPVZZZAKB-UHFFFAOYAC