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| CAS No.: | 160542-02-9 |
|---|---|
| Name: | 4-(TRIFLUOROMETHOXY)PHENYLACETYLENE |
| Article Data: | 3 |
| Molecular Structure: | |
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|
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| Formula: | C9H5F3O |
| Molecular Weight: | 186.133 |
| Synonyms: | 1-Ethynyl-4-trifluoromethoxybenzene;4-Ethynyl-1-trifluoromethoxybenzene; |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 158.1 °C at 760 mmHg |
| Flash Point: | 55.5 °C |
| Hazard Symbols: |
 Xi,  N,  Xn
|
| Risk Codes: | 22-36-43-51/53 |
| Safety: | 26-36/37-61 |
| Transport Information: | UN 1993 |
| PSA: | 9.23000 |
| LogP: | 2.56650 |
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- Total:29 Page 1 of 1 1
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Specification
The Benzene, 1-ethynyl-4-(trifluoromethoxy)-, with the CAS registry number 160542-02-9, is also known as 4-Ethynylphenyl trifluoromethyl ether. This chemical's molecular formula is C9H5F3O and molecular weight is 186.13. What's more, its systematic name is 1-Ethynyl-4-(trifluoromethoxy)benzene.
Physical properties about Benzene, 1-ethynyl-4-(trifluoromethoxy)- are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 207.28; (6)ACD/BCF (pH 7.4): 207.28; (7)ACD/KOC (pH 5.5): 1584.17; (8)ACD/KOC (pH 7.4): 1584.17; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 40.54 cm3; (15)Molar Volume: 146.2 cm3; (16)Polarizability: 16.07×10-24 cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 55.5 °C; (20)Enthalpy of Vaporization: 37.85 kJ/mol; (21)Boiling Point: 158.1 °C at 760 mmHg; (22)Vapour Pressure: 3.46 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes. In addition, this chemical is harmful if swallowed. Besides, it is toxic to aquatic organisms, and it may cause long-term adverse effects in the aquatic environment. During using it, wear suitable protective clothing and gloves. In case of 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)Oc1ccc(C#C)cc1
(2) InChI: InChI=1/C9H5F3O/c1-2-7-3-5-8(6-4-7)13-9(10,11)12/h1,3-6H
(3) InChIKey: RWWGGRCLMVYXPM-UHFFFAOYAH