2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione

Basic Information

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CAS Number

104206-82-8

Molecular Formula

C14H13NO7S

Molecular Weight

339.32 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

165°

Boiling Point

643.3°C at 760 mmHg

Density

1.474g/cm3

Flash Point

342.9ºC

Refractive Index

1.583

SMILES

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CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

InChIKey

KPUREKXXPHOJQT-UHFFFAOYSA-N

LogP

2.72330

pKa

pKa (20°): 3.12

Complexity

627

Safety Information

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GHS Hazard Pictograms

H410

Hazard Statement

H410 Very toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Toxicity

LD50 in rats (mg/kg): >5000 orally; >2000 dermally; LC50 in rats (mg/l): >5 by inhalation; LC50 (96 hr) in bluegill sunfish, rainbow trout (mg/l): >120, >120

Synonyms & References

English

2-(4-Mesyl-2-nitrobenzoyl)-1,3-cyclohexanedione
2-[4-(methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione
MESOTRIONE
MESOTRION, PESTANAL
MESOTRION
1,3-Cyclohexanedione, 2-4-(methylsulfonyl)-2-nitrobenzoyl-
mesotrione (bsi, pa iso)
(4-(METHYLSULFONYL)-2-NITROBENZOYL)-1,3-CYCLOHEXANEDIONE
mesotrione 2-[4-(methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione
Mesotrione Solution
2-(4-mesyl-2-nitrobenzoyl)cyclohexane-1,3-dione
2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione
Messotrione
Mesotrione 0.1
Mesotrione Solution, 1000ppm
Mesotrione 480g/l sc
Mesotrione 100g/L SC
2-(4-(Methylsulfonyl)-2-nitrobenzoyl)cyclohexane-1,3-dione
1,3-Cyclohexanedione, 2-[4-(methylsulfonyl)-2-nitrobenzoyl]-
KPUREKXXPHOJQT-UHFFFAOYSA-N
48TR68G21T
(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione
2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
2-(4-methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexane
2-(4-MESYL-2-NITROBENZOYL)-1,3-CYCLOHEXANEDIONE

MDL Number

MFCD04112617

Customs Code

2914700090

FAQ

What is 2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione (CAS: 104206-82-8)?

2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione (CAS: 104206-82-8) is an organic compound containing a cyclohexanedione moiety and a substituted benzoyl group. It is known for its structural complexity and potential applications in chemical research. The compound exhibits specific chemical properties, including solubility in organic solvents and a characteristic molecular weight of approximately 328.36 g/mol.

What are the main uses of 2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione (CAS: 104206-82-8)?

2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione (104206-82-8) is primarily used in pharmaceutical research for the development of potential drug candidates. It may also serve as an intermediate in synthetic chemistry, particularly in the creation of complex organic molecules. Its use in industry and food is limited due to its chemical reactivity and potential toxicity.

Is 2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione (CAS: 104206-82-8) safe?

The safety of 2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione (104206-82-8) depends on its handling and exposure conditions. It is considered potentially hazardous and should be used with appropriate protective measures. Safety data sheets recommend avoiding inhalation, skin contact, and eye contact, and proper disposal is essential to comply with environmental and health standards.

How should 2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione (CAS: 104206-82-8) be stored?

2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione (104206-82-8) should be stored in a cool, dry, and well-ventilated place, away from light. It is typically kept in sealed containers made of materials compatible with its chemical nature, such as glass or high-density polyethylene. Maintaining stable storage conditions is crucial to prevent degradation and ensure safety.