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

Basic Information

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CAS Number

1671-49-4

Molecular Formula

C8H9NO4S

Molecular Weight

215.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

120-121 ºC

Boiling Point

387.8 ℃ at 760 mmHg

SMILES

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CC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3

InChIKey

OXBDLEXAVKAJFD-UHFFFAOYSA-N

LogP

2.91070

Complexity

313

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H350 May cause cancer
Carcinogenicity

Synonyms & References

English

SCHEMBL994972
OXBDLEXAVKAJFD-UHFFFAOYSA-N
EC 430-550-0
AC-4582
FT-0633749
AMY37041
Methyl 3-nitro-p-tolyl sulfone
SCHEMBL17347342
AS-10950
N-CHLOROACETYLISONIPECOTICACID
Benzene, 1-methyl-4-(methylsulfonyl)-2-nitro-
SY030779
NS00019649
AKOS001063513
A3704
SR-01000068127-1
2-Nitro-4-Methylsulfonyl Toluene
1671-49-4
SR-01000068127
1-methyl-4-methylsulfonyl-2-nitrobenzene
Sulfone, methyl 3-nitro-p-tolyl (6CI,7CI,8CI); 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene; 1-Methyl-4-methylsulfonyl-2-nitrobenzene; 2-Nitro-4-methanesulfone toluene; 2-Nitro-4-methylsulfonyltoluene; 4-Methylsulfonyl-1-methyl-2-nitrobenzene
4-Methylsulfonyl-2-nitrotoluene
5-methylsulfonyl-2-methyl-1-nitrobenzene
DTXSID30350742
MFCD00047808
Z89269473
1-methyl-4-(methylsulfonyl)-2-nitrobenzene
4-(Methylsulfonyl)-2-nitrotoluene
2-Nitro-4-methylsulfonyltoluene
4-Mesyl-2-nitrotoluene
1-Methyl-4-(methylsulfonyl)-2-nitrobenzene

MDL Number

MFCD00047808

Customs Code

2904909090

FAQ

What are the physical and chemical properties of 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene (CAS: 1671-49-4)?

1-Methyl-4-(methylsulfonyl)-2-nitrobenzene is a crystalline solid with a molecular weight of approximately 249.24 g/mol. It has a solubility of about 1.2 g/L in water. This compound is moderately reactive, particularly with reducing agents. It is an excellent precursor in certain organic synthesis reactions due to its functional groups.

How is 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene (CAS: 1671-49-4) typically synthesized?

1-Methyl-4-(methylsulfonyl)-2-nitrobenzene is synthesized via a multi-step process involving nitration of methyl 4-(methylsulfonyl)benzoate followed by reduction of the nitrile group. Commonly, this involves using nitric acid and sulfuric acid as reagents, with careful control over temperature and pH to achieve the desired yield and selectivity.

What industries use 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene (CAS: 1671-49-4)?

1-Methyl-4-(methylsulfonyl)-2-nitrobenzene is used in the pharmaceutical industry as an intermediate in the synthesis of certain drugs. It is also utilized in the production of organic dyes and pigments, as well as in the development of sensors and semiconductor materials.

What precautions should be taken when handling 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene (CAS: 1671-49-4)?

When handling 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene, it is crucial to use appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be handled with caution, using appropriate absorbent materials and following standard laboratory safety protocols. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information.