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CAS No.: | 23153-12-0 |
---|---|
Name: | 3-Chloro-4-methylsulfonylaniline |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C7H8ClNO2S |
Molecular Weight: | 205.665 |
Synonyms: | 3-Chloro-4-(methylsulfonyl)aniline;Aniline,3-chloro-4-(methylsulfonyl)- (8CI); |
Density: | 1.414g/cm3 |
Melting Point: | 170-171°C |
Boiling Point: | 423.015 °C at 760 mmHg |
Flash Point: | 209.632 °C |
Hazard Symbols: | Xi |
PSA: | 68.54000 |
LogP: | 2.98770 |
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The 3-Chloro-4-methylsulfonylaniline, with CAS registry number 23153-12-0, belongs to the following product categories: (1)Amines and Anilines; (2)Boron, Nitrile, Thio,& TM-Cpds; (3)API intermediates. It has the systematic name of 3-chloro-4-(methylsulfonyl)aniline. And the chemical formula of this chemical is C7H8ClNO2S.
Physical properties of 3-Chloro-4-methylsulfonylaniline: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 64; (8)ACD/KOC (pH 7.4): 64; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 68.54 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 48.642 cm3; (15)Molar Volume: 145.442 cm3; (16)Polarizability: 19.283×10-24cm3; (17)Surface Tension: 50.864 dyne/cm; (18)Density: 1.414 g/cm3; (19)Flash Point: 209.632 °C; (20)Enthalpy of Vaporization: 67.728 kJ/mol; (21)Boiling Point: 423.015 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1Cl)N)C
(2)InChI: InChI=1/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
(3)InChIKey: VBEZMRJLMPYKBT-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
(5)Std. InChIKey: VBEZMRJLMPYKBT-UHFFFAOYSA-N