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| CAS No.: | 71530-58-0 |
|---|---|
| Name: | 3-Isopropyl benzene sulfonyl chloride |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C9H11ClO2S |
| Molecular Weight: | 218.704 |
| Synonyms: | benzenesulfonyl chloride, 3-(1-methylethyl)-;3-isopropylbenzenesulfonyl chloride; |
| Density: | 1.241 g/cm3 |
| Boiling Point: | 290 °C at 760 mmHg |
| Flash Point: | 129.2 °C |
| PSA: | 42.52000 |
| LogP: | 3.81830 |
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- Total:24 Page 1 of 1 1
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Specification
The 3-Isopropyl benzene sulfonyl chloride, with the CAS registry number 71530-58-0, is also called benzenesulfonyl chloride, 3-(1-methylethyl)-. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H11ClO2S.
The characteristics of 3-Isopropyl benzene sulfonyl chloride are as followings: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.33; (4)ACD/LogD (pH 7.4): 3.33 ; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 42.52 Å2; (9)Index of Refraction: 1.528; (10)Molar Refractivity: 54.26 cm3; (11)Molar Volume: 176.1 cm3; (12)Polarizability: 21.51×10-24cm3; (13)Surface Tension: 38.4 dyne/cm; (14)Density: 1.241 g/cm3; (15)Flash Point: 129.2 °C; (16)Enthalpy of Vaporization: 50.81 kJ/mol; (17)Boiling Point: 290 °C at 760 mmHg; (18)Vapour Pressure: 0.0037 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)c1cccc(c1)S(=O)(=O)Cl
(2)InChI: InChI=1/C9H11ClO2S/c1-7(2)8-4-3-5-9(6-8)13(10,11)12/h3-7H,1-2H3
(3)InChIKey: ZFVRVVPYKFLHAE-UHFFFAOYAN