2-Nitro-4-methylsulfonylbenzoic acid

CAS Number: 110964-79-9

Molecular Formula: C8H7NO6S

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About 2-Nitro-4-methylsulfonylbenzoic acid

2-Nitro-4-(methylsulfonyl)benzoic Acid (CAS 110964-79-9) is a pivotal building block within the API intermediates market, primarily recognized for its application in the synthesis of high-efficacy herbicides and complex pharmaceutical derivatives. As a bulk chemical supplier, we are seeing CDMOs increasingly demand hig...

Synonyms

110964-79-9
2-nitro-4-methylsulfonylbenzoic acid
4-(methylsulfonyl)-2-nitrobenzoic acid
4-methylsulfonyl-2-nitrobenzoic acid
4-methylsulphonyl-2-nitrobenzoic acid

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2-Nitro-4-methylsulfonylbenzoic acid Specifications

CAS Number

110964-79-9

Molecular Formula

C8H7NO6S

Molecular Weight

245.21 g/mol

IUPAC Name

4-methylsulfonyl-2-nitrobenzoic acid

Canonical SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]

InChI Key

QNOUABMNRMROSL-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)

EINECS Number

601-017-1

MDL Number

MFCD01941299

HSN No

29309090

CAS Number

110964-79-9

Molecular Formula

C8H7NO6S

Molecular Weight

245.21 g/mol

IUPAC Name

4-methylsulfonyl-2-nitrobenzoic acid

Canonical SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]

InChI Key

QNOUABMNRMROSL-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)

EINECS Number

601-017-1

MDL Number

MFCD01941299

HSN No

29309090

Molecular Weight

245.21 g/mol

Boiling Point

497.8±45.0 °C (Predicted)

Density

1.57 g/cm3

PSA

126 Å²

Average mass

245.21 g/mol

Monoisotopic mass

244.99940812 Da

Molar mass

245.21 g/mol

Precautionary Statement Codes

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501

Hazard Classes and Categories

Skin Sens. 1 (96.4%) Eye Irrit. 2A (100%)

Agrochemical Intermediate

A critical organic intermediate primarily used as a precursor in the synthesis of the selective triketone herbicide mesotrione for weed management in cornfields

Pharmaceutical Intermediate

An important building block utilized in the synthesis of various medicinal compounds and active pharmaceutical ingredients

Dye Intermediate

A versatile starting material employed in the production of specialized dyes and organic pigments

Organic Synthesis Building Block

A functionalized benzoic acid derivative used in academic and industrial research for the development of complex molecules with diverse biological activities.