Name: 3-BROMO-5-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE
SKU: 351003-46-8

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Basic Information

Molecular Structure:
CAS No.:	351003-46-8
Name:	3-BROMO-5-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE

Formula:	C₇H₃BrClF₃O₂S
Molecular Weight:	323.518
Synonyms:	3-Bromo-5-(Trifluoromethyl)benzenesulfone;
EINECS:	-0
Density:	1.84 g/cm³
Boiling Point:	302.8 °C at 760 mmHg
Flash Point:	136.909 °C
Hazard Symbols:	Xi,C
Risk Codes:	14-34
Safety:	22-26-36/37/39-45
Transport Information:	UN 3265 8/PG 2
PSA:	42.52000
LogP:	4.47620

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Specification

The systematic name of 3-Bromo-5-(trifluoromethyl)benzenesulfonyl chloride is 3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride. With the CAS registry number 351003-46-8, it is also named as Benzenesulfonyl chloride, 3-bromo-5-(trifluoromethyl)-. The product's categories are Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. Besides, it is liquid, which should be stored in a sealed, cool, ventilated and dry place. In addition, its molecular formula is C₇H₃BrClF₃O₂S and molecular weight is 323.51.

The other characteristics of 3-Bromo-5-(trifluoromethyl)benzenesulfonyl chloride can be summarized as: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 396.94; (6)ACD/BCF (pH 7.4): 396.94; (7)ACD/KOC (pH 5.5): 2522.17; (8)ACD/KOC (pH 7.4): 2522.17; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 53.11 cm³; (15)Molar Volume: 175.7 cm³; (16)Polarizability: 21.05×10^-24cm³; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.84 g/cm³; (19)Flash Point: 136.9 °C; (20)Enthalpy of Vaporization: 52.13 kJ/mol; (21)Boiling Point: 302.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00174 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it reacts violently with water. It also may cause burns. Please do not breathe dust. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1cc(cc(Br)c1)S(Cl)(=O)=O
(2)InChI: InChI=1/C7H3BrClF3O2S/c8-5-1-4(7(10,11)12)2-6(3-5)15(9,13)14/h1-3H
(3)InChIKey: YBUJCZFWJSUTSN-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H3BrClF3O2S/c8-5-1-4(7(10,11)12)2-6(3-5)15(9,13)14/h1-3H
(5)Std. InChIKey: YBUJCZFWJSUTSN-UHFFFAOYSA-N