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| CAS No.: | 5470-49-5 |
|---|---|
| Name: | 4-Methylsulfonylaniline |
| Article Data: | 58 |
| Molecular Structure: | |
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| Formula: | C7H9NO2S |
| Molecular Weight: | 171.22 |
| Synonyms: | Aniline,p-(methylsulfonyl)- (6CI,7CI,8CI);4-(Methanesulfonyl)aniline;4-(Methanesulphonyl)aniline;4-(Methylsulfonyl)aniline;4-(Methylsulfonyl)benzeneamine;4-Aminophenyl methyl sulfone;4-Methanesulfonylphenylamine;4-Methylsulfonylphenylamine;Methyl 4-aminophenylsulfone;NSC 229035;NSC 27552;[(4-Aminophenyl)sulfonyl]methane;p-(Methylsulfonyl)aniline;p-Aminophenyl methyl sulfone;p-Mesylaniline;p-[Methylsulfonyl]phenylamine; |
| EINECS: | 226-803-8 |
| Density: | 1.282 g/cm3 |
| Melting Point: | 243-245°C |
| Boiling Point: | 384.3 °C at 760 mmHg |
| Flash Point: | 186.2 °C |
| Solubility: | Soluble in water. |
| Appearance: | off-white crystals |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 68.54000 |
| LogP: | 2.33430 |
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Specification
The Benzenamine,4-(methylsulfonyl)-, with CAS registry number 5470-49-5, has the systematic name of 4-(methylsulfonyl)aniline. Besides this, it is also called p-(Methylsulfonyl)aniline. And the chemical formula of this chemical is C7H9NO2S. What's more, its EINECS is 226-803-8.
Physical properties of Benzenamine,4-(methylsulfonyl)-: (1)ACD/LogP: -0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): -0.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.5; (8)ACD/KOC (pH 7.4): 20.5; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.76 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 43.81 cm3; (15)Molar Volume: 133.4 cm3; (16)Polarizability: 17.36×10-24cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.282 g/cm3; (19)Flash Point: 186.2 °C; (20)Enthalpy of Vaporization: 63.3 kJ/mol; (21)Boiling Point: 384.3 °C at 760 mmHg; (22)Vapour Pressure: 4.12E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-methanesulfonyl-4-nitro-benzene. This reaction will need reagents Raney nickel, ethanol.
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Uses of Benzenamine,4-(methylsulfonyl)-: it can be used to produce (4'-methanesulfonyl)-N-phenylnitramine. This reaction will need reagent HNO3 and solvents nitromethane, acetic anhydride. The reaction time is 0.5 hour(s) with reaction temperature of 20 ℃. The yield is about 51%.
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When you are using this chemical, please be cautious about it as the following:
The Benzenamine,4-(methylsulfonyl)- irritates to eyes, respiratory system and skin. When use this chemical, do not breathe dust and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(N)cc1)C
(2)InChI: InChI=1/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
(3)InChIKey: XJEVFFNOMKXBLU-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
(5)Std. InChIKey: XJEVFFNOMKXBLU-UHFFFAOYSA-N