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394-60-5

Basic Information
CAS No.: 394-60-5
Name: Benzene,1-nitro-4-[(trifluoromethyl)sulfinyl]-
Molecular Structure:
Molecular Structure of 394-60-5 (Benzene,1-nitro-4-[(trifluoromethyl)sulfinyl]-)
Formula: C7H4F3NO3S
Molecular Weight: 239.17
Synonyms: Sulfoxide,p-nitrophenyl trifluoromethyl (7CI,8CI);p-Nitrophenyl trifluoromethylsulfoxide;
EINECS: 254-470-9
Density: 1.64 g/cm3
Melting Point: 59-60 °C
Boiling Point: 309.1 °C at 760 mmHg
Flash Point: 140.7 °C
Solubility:
Appearance:
Hazard Symbols: IrritantXi
Risk Codes: 20/21/22
Safety: 22-36/37/39
Transport Information:
PSA: 82.10000
LogP: 3.61110
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Specification

The Benzene, 1-nitro-4-[(trifluoromethyl)sulfinyl]-, with the CAS registry number 394-60-5, is also known as 4-Nitrophenyl trifluoromethyl sulfoxide. This chemical's molecular formula is C7H4F3NO3S and molecular weight is 239.17. What's more, its systematic name is 1-Nitro-4-[(trifluoromethyl)sulfinyl]benzene.

Physical properties about Benzene, 1-nitro-4-[(trifluoromethyl)sulfinyl]- are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.98; (6)ACD/BCF (pH 7.4): 34.98; (7)ACD/KOC (pH 5.5): 443.25; (8)ACD/KOC (pH 7.4): 443.25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 82.1 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 46.65 cm3; (15)Molar Volume: 145 cm3; (16)Polarizability: 18.49×10-24 cm3; (17)Surface Tension: 56.4 dyne/cm; (18)Density: 1.64 g/cm3; (19)Flash Point: 140.7 °C; (20)Enthalpy of Vaporization: 52.79 kJ/mol; (21)Boiling Point: 309.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00119 mmHg at 25 °C.

Preparation of Benzene, 1-nitro-4-[(trifluoromethyl)sulfinyl]-: this chemical is prepared by (4-Nitro-phenyl)-trifluoromethyl sulfide. This reaction needs reagents Cl2, SbCl5, conc. HCl. The reaction time is 4 hours with reaction temperature of 20 °C. The yield is about 95 %.

The Benzene, 1-nitro-4-[(trifluoromethyl)sulfinyl]- can be obtained by (4-Nitro-phenyl)-trifluoromethyl sulfide.

Uses of Benzene, 1-nitro-4-[(trifluoromethyl)sulfinyl]-: it is used to produce other chemicals. For example, it is used to produce p-Nitrophenyl trifluoromethyl sulfoximide. This reaction needs reagents NaN3 and 24% Oleum. The reaction time is 1.5 hours with reaction temperature of 70 °C. The yield is about 80 %.

Benzene, 1-nitro-4-[(trifluoromethyl)sulfinyl]- can be used to produce p-Nitrophenyl trifluoromethyl sulfoximide.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, the dust of this chemical can not be breathed. During using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(c1ccc([N+]([O-])=O)cc1)C(F)(F)F
(2) InChI: InChI=1/C7H4F3NO3S/c8-7(9,10)15(14)6-3-1-5(2-4-6)11(12)13/h1-4H
(3) InChIKey: FEEZTKJJCSPLDF-UHFFFAOYAE