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39234-83-8

Basic Information
CAS No.: 39234-83-8
Name: 4-NITRO-3-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE
Article Data: 2
Molecular Structure:
Molecular Structure of 39234-83-8 (4-NITRO-3-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE)
Formula: C7H3ClF3NO4S
Molecular Weight: 289.619
Synonyms: 4-Nitro-3-trifluoromethylbenzenesulfonylchloride;
EINECS: -0
Density: 1.689g/cm3
Melting Point: 63-67 °C(lit.)
Boiling Point: 354 °C at 760 mmHg
Flash Point: 167.9 °C
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39-45
Transport Information: UN 3261
PSA: 88.34000
LogP: 4.14510
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Specification

The Benzenesulfonylchloride, 4-nitro-3-(trifluoromethyl)-, with CAS registry number 39234-83-8, belongs to the following product categories: (1)Organic Building Blocks; (2)Sulfonyl Halides; (3)Sulfur Compounds. It has the systematic name of 4-nitro-3-(trifluoromethyl)benzenesulfonyl chloride. And the chemical formula of this chemical is C7H3ClF3NO4S.

Physical properties of Benzenesulfonylchloride, 4-nitro-3-(trifluoromethyl)-: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.15; (5)ACD/BCF (pH 5.5): 145.62; (6)ACD/BCF (pH 7.4): 145.62; (7)ACD/KOC (pH 5.5): 1230.4; (8)ACD/KOC (pH 7.4): 1230.4; (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: 167.9 °C; (20)Enthalpy of Vaporization: 57.53 kJ/mol; (21)Boiling Point: 354 °C at 760 mmHg; (22)Vapour Pressure: 7.07E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-nitro-3-(trifluoromethyl)benzenethiol. This reaction will need reagent Cl2, aq.AcOH. The reaction temperature is 10 ℃. The yield is about 89%.

When you are using this chemical, please be cautious about it as the following:
The Benzenesulfonylchloride, 4-nitro-3-(trifluoromethyl)- may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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)c1cc(ccc1[N+]([O-])=O)S(Cl)(=O)=O
(2)InChI: InChI=1/C7H3ClF3NO4S/c8-17(15,16)4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
(3)InChIKey: LJQUNSRHHHYXEW-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C7H3ClF3NO4S/c8-17(15,16)4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
(5)Std. InChIKey: LJQUNSRHHHYXEW-UHFFFAOYSA-N