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Basic Information
CAS No.: 93001-20-8
Name: 1-[4-(METHYLSULFONYL)-2-NITROPHENYL]PYRROLIDINE-2-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 93001-20-8 (1-[4-(METHYLSULFONYL)-2-NITROPHENYL]PYRROLIDINE-2-CARBOXYLIC ACID)
Formula: C12H14N2O6S
Molecular Weight: 314.319
Synonyms: 1-[4-(Methylsulphonyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid;
Density: 1.497 g/cm3
Melting Point: 173-174 °C
Boiling Point: 603 °C at 760 mmHg
Flash Point: 318.5 °C
Hazard Symbols: IrritantXi
PSA: 128.88000
LogP: 2.72070
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Specification

The Proline,1-[4-(methylsulfonyl)-2-nitrophenyl]-, with the CAS registry number 93001-20-8, is also known as 1-[4-(Methylsulphonyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid. This chemical's molecular formula is C12H14N2O6S and molecular weight is 314.3144. Its systematic name is called 1-(4-methylsulfonyl-2-nitro-phenyl)pyrrolidine-2-carboxylic acid. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties of Proline,1-[4-(methylsulfonyl)-2-nitrophenyl]-: (1)ACD/LogP: 0.72; (2)#H bond acceptors: 8; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 4; (5)Index of Refraction: 1.611; (6)Molar Refractivity: 72.84 cm3; (7)Molar Volume: 209.8 cm3; (8)Surface Tension: 65 dyne/cm; (9)Density: 1.497 g/cm3; (10)Flash Point: 318.5 °C; (11)Enthalpy of Vaporization: 94.32 kJ/mol; (12)Boiling Point: 603 °C at 760 mmHg; (13)Vapour Pressure: 2.17E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CS(=O)(=O)c1cc(c(cc1)N2CCCC2C(O)=O)[N+]([O-])=O
(2)InChI: InChI=1/C12H14N2O6S/c1-21(19,20)8-4-5-9(11(7-8)14(17)18)13-6-2-3-10(13)12(15)16/h4-5,7,10H,2-3,6H2,1H3,(H,15,16)
(3)InChIKey: CVQBYXIPWRZGJO-UHFFFAOYAO