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| CAS No.: | 85952-32-5 |
|---|---|
| Name: | 2-Trifluoromethylbenzylsulfonyl chloride |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C8H6ClF3O2S |
| Molecular Weight: | 258.649 |
| Synonyms: | (2-Trifluoromethylphenyl)methanesulfonylchloride;2-(Trifluoromethyl)benzenemethanesulfonyl chloride;2-Trifluoromethylbenzylsulfonyl chloride; |
| Density: | 1.506 g/cm3 |
| Boiling Point: | 281.4 °C at 760 mmHg |
| Flash Point: | 124 °C |
| Risk Codes: | 34 |
| Safety: | 26-36/37/39 |
| PSA: | 42.52000 |
| LogP: | 3.85480 |
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- Total:38 Page 1 of 1 1
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Specification
The IUPAC name of 2-Trifluoromethylbenzylsulfonyl chloride is 2-(trifluoromethyl)benzenesulfonyl chloride. With the CAS registry number , it is also named as Benzenemethanesulfonylchloride, 2-(trifluoromethyl)-. The product's category is Fluorobenzene. In addition, its molecular formula is C8H6ClF3O2S and molecular weight is 258.65.
The other characteristics of 2-Trifluoromethylbenzylsulfonyl chloride can be summarized as: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 54.11; (6)ACD/BCF (pH 7.4): 54.11; (7)ACD/KOC (pH 5.5): 605.74; (8)ACD/KOC (pH 7.4): 605.74; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 50.02 cm3; (15)Molar Volume: 171.6 cm3; (16)Polarizability: 19.83×10-24cm3; (17)Surface Tension: 36.8 dyne/cm; (18)Density: 1.506 g/cm3; (19)Flash Point: 124 °C; (20)Enthalpy of Vaporization: 49.93 kJ/mol; (21)Boiling Point: 281.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00607 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it may cause burns. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1ccccc1CS(Cl)(=O)=O
(2)InChI: InChI=1/C8H6ClF3O2S/c9-15(13,14)5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
(3)InChIKey: RFFCAUGRAMHQSO-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H6ClF3O2S/c9-15(13,14)5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
(5)Std. InChIKey: RFFCAUGRAMHQSO-UHFFFAOYSA-N