-
Name
3-Isopropyl benzene sulfonyl chloride
- EINECS
- CAS No. 71530-58-0
- Article Data2
- CAS DataBase
- Density 1.241 g/cm3
- Solubility
- Melting Point
- Formula C9H11ClO2S
- Boiling Point 290 °C at 760 mmHg
- Molecular Weight 218.704
- Flash Point 129.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms benzenesulfonyl chloride, 3-(1-methylethyl)-;3-isopropylbenzenesulfonyl chloride;
- PSA 42.52000
- LogP 3.81830
3-Isopropylbenzene-1-sulphonyl chloride 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
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