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| CAS No.: | 837-95-6 |
|---|---|
| Name: | 2-NITRO-4-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE |
| Molecular Structure: | |
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| Formula: | C7H3ClF3NO4S |
| Molecular Weight: | 289.619 |
| Synonyms: | 2-Nitro-4-(trifluoromethyl)benzene-1-sulfonylchloride;2-Nitro-4-(trifluoromethyl)benzenesulfonyl chloride;p-Toluenesulfonylchloride, a,a,a-trifluoro-2-nitro- (6CI,7CI,8CI);2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride;2-Nitro-4-(trifluoromethyl)benzenesulfonyl chloride;Benzenesulfonyl chloride, 2-nitro-4-(trifluoromethyl)-; |
| EINECS: | -0 |
| Density: | 1.689 g/cm3 |
| Melting Point: | 42-44 °C(lit.) |
| Boiling Point: | 325.1 °C at 760 mmHg |
| Flash Point: | 150.4 °C |
| Appearance: | UN 3261 8/PG 2 |
| Hazard Symbols: |
 C
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| Risk Codes: | 34-36/37 |
| Safety: | 26-27-28-36/37/39-45 |
| PSA: | 88.34000 |
| LogP: | 4.14510 |
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Specification
The Benzenesulfonylchloride, 2-nitro-4-(trifluoromethyl)-, with the CAS registry number 837-95-6, has the systematic name of 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride. It belongs to the following product categories: Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. And the molecular formula of the chemical is C7H3ClF3NO4S.
The characteristics of Benzenesulfonylchloride, 2-nitro-4-(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.07; (4)ACD/LogD (pH 7.4): 3.07; (5)ACD/BCF (pH 5.5): 127.49; (6)ACD/BCF (pH 7.4): 127.49; (7)ACD/KOC (pH 5.5): 1118.67; (8)ACD/KOC (pH 7.4): 1118.67; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 88.34 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 51.42 cm3; (15)Molar Volume: 171.4 cm3; (16)Polarizability: 20.38×10-24cm3; (17)Surface Tension: 43.8 dyne/cm; (18)Density: 1.689 g/cm3; (19)Flash Point: 150.4 °C; (20)Enthalpy of Vaporization: 54.46 kJ/mol; (21)Boiling Point: 325.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000447 mmHg at 25°C.
Uses of Benzenesulfonylchloride, 2-nitro-4-(trifluoromethyl)-: It can react with 2-bromo-aniline to produce N-(2-bromo-phenyl)-2-nitro-4-trifluoromethyl-benzenesulfonamide. This reaction will need reagent pyridine, and menstruum tetrahydrofuran. The reaction time is 2 hours with heating, and the yield is about 48%.
You should be cautious while dealing with this chemical. It irritates to eyes and respiratory system, and it may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Take off immediately all contaminated clothing; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ccc(c([N+]([O-])=O)c1)S(Cl)(=O)=O
(2)InChI: InChI=1/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(7(9,10)11)3-5(6)12(13)14/h1-3H
(3)InChIKey: KXEMVGQZZLRLBE-UHFFFAOYAH