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1671-49-4

Basic Information
CAS No.: 1671-49-4
Name: 2-Nitro-4-methylsulfonyltoluene
Article Data: 15
Molecular Structure:
Molecular Structure of 1671-49-4 (2-Nitro-4-methylsulfonyltoluene)
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
Synthetic route
3185-99-7

Methyl p-tolyl sulfone

1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

Conditions
ConditionsYield
With sulfuric acid; nitric acid In water at 100℃; Flow reactor; chemoselective reaction;98%
With sulfuric acid; nitric acid
In sulfuric acid
3185-99-7

Methyl p-tolyl sulfone

A

1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

B

89977-30-0

Methyl-<3,5-dinitro-4-methyl-phenyl>-sulfon

Conditions
ConditionsYield
With sulfuric acid; nitric acid In water at 75℃; for 0.00416667h; Temperature; Time; Flow reactor; chemoselective reaction;A 90%
B 9%
88-72-2

1-methyl-2-nitrobenzene

7143-01-3

Methanesulfonic anhydride

1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

Conditions
ConditionsYield
With trifluorormethanesulfonic acid; tris(trifluoromethanesulfonyloxy)boron at 50℃; for 3h; Substitution;47 % Chromat.
88-72-2

1-methyl-2-nitrobenzene

124-63-0

methanesulfonyl chloride

A

1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

B

90764-86-6

2-nitro-6-methylsulphonyltoluene

Conditions
ConditionsYield
With aluminum (III) chloride; tetrabutyl-ammonium chloride at 160℃; for 16h; Temperature; Inert atmosphere; Large scale;
88-72-2

1-methyl-2-nitrobenzene

1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

Conditions
ConditionsYield
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
616-83-1

4-methyl-3-nitrobenzenesulfonyl chloride

79-11-8

chloroacetic acid

1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

Conditions
ConditionsYield
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;
98-59-9

p-toluenesulfonyl chloride

1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

Conditions
ConditionsYield
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
1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

1671-48-3

2-methyl-5-(methylsulphonyl)aniline

Conditions
ConditionsYield
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
1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

110964-79-9

4-methanesulfonyl-2-nitro-benzoic acid

Conditions
ConditionsYield
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%
1671-49-4

1-methyl-4-(methylsulfonyl)-2-nitrobenzene

2-nitro-4-methanesulfonyl-α,α,α-trichlorotoluene

Conditions
ConditionsYield
With chlorine; sodium carbonate at 20 - 80℃; under 1500.15 - 6000.6 Torr; for 12h; Temperature; Pressure; Autoclave;93.3%
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Specification

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