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| CAS No.: | 39234-82-7 |
|---|---|
| Name: | 4-nitro-3-(trifluoromethyl)benzenethiol |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C7H4F3NO2S |
| Molecular Weight: | 223.175 |
| Synonyms: | 4-Nitro-3-(trifluoromethyl)benzenethiol; |
| EINECS: | 254-370-5 |
| Density: | 1.514 g/cm3 |
| Boiling Point: | 285.6 °C at 760 mmHg |
| Flash Point: | 126.5 °C |
| PSA: | 84.62000 |
| LogP: | 3.42550 |
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Specification
The CAS registry number of Benzenethiol,4-nitro-3-(trifluoromethyl)- is 39234-82-7. Its EINECS registry number is 254-370-5. This chemical's molecular formula is C7H4F3NO2S and molecular weight is 223.1724. What's more, its systematic name is also called 4-Nitro-3-(trifluoromethyl)benzenethiol.
Physical properties about this chemical are: (1)ACD/LogP: 3.64; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 0.63; (5)ACD/BCF (pH 5.5): 7.29; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 48.18; (8)ACD/KOC (pH 7.4): 2.21; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 71.12 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 45.95 cm3; (15)Molar Volume: 147.3 cm3; (16)Polarizability: 18.21×10-24 cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.514 g/cm3; (19)Flash Point: 126.5 °C; (20)Enthalpy of Vaporization: 50.36 kJ/mol; (21)Boiling Point: 285.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00478 mmHg at 25 °C.
Preparation of Benzenethiol,4-nitro-3-(trifluoromethyl)-: this chemical can be prepared by 4-Fluoro-1-nitro-2-trifluoromethyl-benzene.
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This reaction needs reagents Na2S*9H2O, S, NaOH and solvent Ethanol. The yield is 45 %.
Uses of Benzenethiol,4-nitro-3-(trifluoromethyl)-: it is used to produce other chemicals. For example, it is used to produce 4-Nitro-3-trifluoromethyl-benzenesulfonyl chloride.
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The reaction occurs with reagents Cl2, aq.AcOH. This reaction will occur at temperature of 10 °C. The yield is 89 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1c(cc(S)cc1)C(F)(F)F
(2) InChI: InChI=1/C7H4F3NO2S/c8-7(9,10)5-3-4(14)1-2-6(5)11(12)13/h1-3,14H
(3) InChIKey: ANUSENKLRXGUHB-UHFFFAOYAO