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| CAS No.: | 21969-11-9 |
|---|---|
| Name: | 4-CHLORO-4'-NITRODIPHENYL SULFIDE |
| Molecular Structure: | |
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| Formula: | C12H8ClNO2S |
| Molecular Weight: | 265.72 |
| Synonyms: | 4-(4-Chlorophenylthio)nitrobenzene; |
| Density: | 1.41 g/cm3 |
| Melting Point: | 83-84 °C |
| Boiling Point: | 435.5 °C at 760 mmHg |
| Flash Point: | 217.2 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 71.12000 |
| LogP: | 4.92260 |
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Specification
The Benzene,1-chloro-4-[(4-nitrophenyl)thio]-, with the CAS registry number of 21969-11-9, is also known as 4-(4-Chlorophenylthio)nitrobenzene. This chemical's molecular formula is C12H8ClNO2S and molecular weight is 265.72. What's more, its IUPAC name is 1-(4-Chlorophenyl)sulfanyl-4-nitrobenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the Benzene,1-chloro-4-[(4-nitrophenyl)thio]- are: (1)ACD/LogP: 4.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.85; (4)ACD/LogD (pH 7.4): 4.85; (5)ACD/BCF (pH 5.5): 2871.99; (6)ACD/BCF (pH 7.4): 2871.99; (7)ACD/KOC (pH 5.5): 10398.32; (8)ACD/KOC (pH 7.4): 10398.32; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 71.12 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 70.33 cm3; (15)Molar Volume: 187.3 cm3; (16)Surface Tension: 61.2 dyne/cm; (17)Density: 1.41 g/cm3; (18)Flash Point: 217.2 °C; (19)Enthalpy of Vaporization: 66.51 kJ/mol; (20)Boiling Point: 435.5 °C at 760 mmHg; (21)Vapour Pressure: 2.22E-07 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce 4-Chlor-4'-nitro-diphenyl-sulfoxid. This reaction needs reagent H2O2. Meanwhile, it needs solvent Acetic acid. The reaction time is 3 h with reaction temperature of 80 °C. The yield is about 85 %.
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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. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ccc(Sc1ccc([N+]([O-])=O)cc1)cc2
(2) InChI: InChI=1/C12H8ClNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H
(3) InChIKey: CPUBRDUBQIVBGM-UHFFFAOYAE