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21081-74-3

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Basic Information
CAS No.: 21081-74-3
Name: 1-chloro-2-(methylsulphonyl)-4-nitrobenzene
Molecular Structure:
Molecular Structure of 21081-74-3 (1-chloro-2-(methylsulphonyl)-4-nitrobenzene)
Formula: C7H6ClNO4S
Molecular Weight: 235.648
Synonyms: 2-Chloro-5-nitrophenyl methyl sulfone;
EINECS: 244-200-8
Density: 1.52 g/cm3
Melting Point: 171-173 °C
Boiling Point: 421.064 °C at 760 mmHg
Flash Point: 208.452 °C
PSA: 88.34000
LogP: 3.25570
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Specification

The 1-Chloro-2-(methylsulphonyl)-4-nitrobenzene, with the CAS registry number 21081-74-3, is also known as Benzene, 1-chloro-2-(methylsulfonyl)-4-nitro-. Its EINECS number is 244-200-8. This chemical's molecular formula is C7H6ClNO4S and molecular weight is 235.64. What's more, its systematic name is 1-Chloro-2-(methylsulfonyl)-4-nitrobenzene.

Physical properties of 1-Chloro-2-(methylsulphonyl)-4-nitrobenzene are: (1)ACD/LogP: 1.705; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.64; (6)ACD/BCF (pH 7.4): 11.64; (7)ACD/KOC (pH 5.5): 201.64; (8)ACD/KOC (pH 7.4): 201.64; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 88.34 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 51.057 cm3; (15)Molar Volume: 155.003 cm3; (16)Polarizability: 20.241×10-24cm3; (17)Surface Tension: 52.6 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 208.452 °C; (20)Enthalpy of Vaporization: 64.886 kJ/mol; (21)Boiling Point: 421.064 °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)(c1cc(ccc1Cl)[N+]([O-])=O)C
(2)Std. InChI: InChI=1S/C7H6ClNO4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
(3)Std. InChIKey: XYJJSLMPHYYITA-UHFFFAOYSA-N