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CAS No.: | 1671-49-4 |
---|---|
Name: | 2-Nitro-4-methylsulfonyltoluene |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C8H9NO4S |
Molecular Weight: | 215.23 |
Synonyms: | Sulfone,methyl 3-nitro-p-tolyl (6CI,7CI,8CI);1-Methyl-4-methylsulfonyl-2-nitrobenzene;4-Methylsulfonyl-1-methyl-2-nitrobenzene;4-Methylsulfonyl-2-nitrotoluene; |
EINECS: | 430-550-0 |
Density: | 1.35 g/cm3 |
Melting Point: | 120-121 °C |
Boiling Point: | 387.8 °C at 760 mmHg |
Flash Point: | 188.3 °C |
Solubility: | 370mg/L at 25℃ |
Risk Codes: | 23/24/25-36/37/38 |
Safety: | 26-36/37/39 |
Transport Information: | UN 2811 |
PSA: | 88.34000 |
LogP: | 2.91070 |
Conditions | Yield |
---|---|
With sulfuric acid; nitric acid In water at 100℃; Flow reactor; chemoselective reaction; | 98% |
With sulfuric acid; nitric acid | |
In sulfuric acid |
Methyl p-tolyl sulfone
A
1-methyl-4-(methylsulfonyl)-2-nitrobenzene
B
Methyl-<3,5-dinitro-4-methyl-phenyl>-sulfon
Conditions | Yield |
---|---|
With sulfuric acid; nitric acid In water at 75℃; for 0.00416667h; Temperature; Time; Flow reactor; chemoselective reaction; | A 90% B 9% |
1-methyl-2-nitrobenzene
Methanesulfonic anhydride
1-methyl-4-(methylsulfonyl)-2-nitrobenzene
Conditions | Yield |
---|---|
With trifluorormethanesulfonic acid; tris(trifluoromethanesulfonyloxy)boron at 50℃; for 3h; Substitution; | 47 % Chromat. |
1-methyl-2-nitrobenzene
methanesulfonyl chloride
A
1-methyl-4-(methylsulfonyl)-2-nitrobenzene
B
2-nitro-6-methylsulphonyltoluene
Conditions | Yield |
---|---|
With aluminum (III) chloride; tetrabutyl-ammonium chloride at 160℃; for 16h; Temperature; Inert atmosphere; Large scale; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: chlorosulfonic acid / 3.5 h / 110 - 115 °C 1.2: 3 h / 60 - 65 °C 2.1: sodium sulfite; sodium carbonate / water / 3 h / 0 - 25 °C / pH 7.5 - 8 2.2: 14 h / 40 - 100 °C View Scheme |
4-methyl-3-nitrobenzenesulfonyl chloride
chloroacetic acid
1-methyl-4-(methylsulfonyl)-2-nitrobenzene
Conditions | Yield |
---|---|
Stage #1: 4-methyl-3-nitrobenzenesulfonyl chloride With sodium carbonate; sodium sulfite In water at 0 - 25℃; for 3h; pH=7.5 - 8; Stage #2: chloroacetic acid With pyrographite In water at 40 - 100℃; for 14h; Temperature; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium hydrogencarbonate; sodium sulfite / water / 9 h / 75 °C 1.2: 4.5 h / 45 - 130 °C 2.1: sulfuric acid / 0.5 h / 20 °C 2.2: 10 h / 10 °C View Scheme |
Conditions | Yield |
---|---|
With hydrogen; platinum(IV) oxide In ethyl acetate under 3800.26 Torr; for 1.25h; | 99% |
With platinum(IV) oxide; hydrogen In ethyl acetate under 3800.26 Torr; for 1.25h; Autoclave; | 99% |
With hydrogenchloride; iron | |
With hydrogenchloride; tin |
1-methyl-4-(methylsulfonyl)-2-nitrobenzene
4-methanesulfonyl-2-nitro-benzoic acid
Conditions | Yield |
---|---|
With sulfuric acid; oxygen; nitric acid; vanadia at 140℃; for 11h; Temperature; | 98% |
With sulfuric acid; oxygen; nitric acid; vanadia at 138 - 140℃; under 37.5038 Torr; Catalytic behavior; Temperature; Autoclave; | 96.7% |
With oxygen; nitric acid; acetic acid; 2,6-dihydroxypyrrolo[3,4-f]isoindolo-1,3,5,7(2H,6H)tetrone at 150℃; under 37503.8 Torr; for 5h; Catalytic behavior; Reagent/catalyst; Temperature; Pressure; Autoclave; | 94.9% |
1-methyl-4-(methylsulfonyl)-2-nitrobenzene
Conditions | Yield |
---|---|
With chlorine; sodium carbonate at 20 - 80℃; under 1500.15 - 6000.6 Torr; for 12h; Temperature; Pressure; Autoclave; | 93.3% |
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The Benzene,1-methyl-4-(methylsulfonyl)-2-nitro-, with the CAS registry number 1671-49-4, is also known as 2-Nitro-4-methylsulfonyltoluene. Its EINECS number is 430-550-0. This chemical's molecular formula is C8H9NO4S and formula weight is 215.22. What's more, its IUPAC name is 1-methyl-4-methylsulfonyl-2-nitrobenzene. It is used as intermediates in medicine, dye.
Physical properties of Benzene,1-methyl-4-(methylsulfonyl)-2-nitro- are: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 88.34 Å2; (7)Index of Refraction: 1.551; (8)Molar Refractivity: 50.85 cm3; (9)Molar Volume: 159.3 cm3; (10)Surface Tension: 47.6 dyne/cm; (11)Density: 1.35 g/cm3; (12)Flash Point: 188.3 °C; (13)Enthalpy of Vaporization: 61.2 kJ/mol; (14)Boiling Point: 387.8 °C at 760 mmHg; (15)Vapour Pressure: 7.16E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you must wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
(3)InChIKey: OXBDLEXAVKAJFD-UHFFFAOYSA-N