4-Methyl-3-nitrobenzoic Acid

CAS Number: 96-98-0

Molecular Formula: C8H7NO4

Purity: 4-Methyl-3-nitrobenzoic acid 99% purity

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About 4-Methyl-3-nitrobenzoic Acid

4-Methyl-3-nitrobenzoic acid (CAS 96-98-0) is increasingly recognized as a critical building block in the API intermediates market, particularly for its role as a precursor in the development of novel anti-cancer agents and analgesics. As a leading bulk chemical supplier, we have observed CDMOs prioritizing high purity...

4-Methyl-3-nitrobenzoic Acid Specifications

CAS Number

96-98-0

Molecular Formula

C8H7NO4

Molecular Weight

181.15 g/mol

IUPAC Name

4-methyl-3-nitrobenzoic acid

Canonical SMILES

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

InChI Key

BBEWSMNRCUXQRF-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)

PubChem CID

7319

EINECS Number

202-549-3

MDL Number

MFCD00007174

HSN No

2916399090

CAS Number

96-98-0

Molecular Formula

C8H7NO4

Molecular Weight

181.15 g/mol

IUPAC Name

4-methyl-3-nitrobenzoic acid

Canonical SMILES

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

InChI Key

BBEWSMNRCUXQRF-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)

PubChem CID

7319

EINECS Number

202-549-3

MDL Number

MFCD00007174

HSN No

2916399090

Molecular Weight

181.15 g/mol

Purity

4-Methyl-3-nitrobenzoic acid 99% purity

Melting Point

187-192 °C

Boiling Point

351.4 °C at 760 mmHg

Flash Point

159°C

Density

1.4283 g/cm3

Precise Quality

96-98-0

PSA

83.1 Å²

logP

1.9

Average mass

181.15 g/mol

Monoisotopic mass

181.03750770 Da

Molar mass

181.15 g/mol

Vapour pressure

1.5E-5 (25 C)

Precautionary Statement Codes

P264, P280, P337+P313, P305+P351+P338, P302+P352, P332+P313, and P362

Hazard Classes and Categories

Acute Tox. 4 Skin Irrit. 2

Organic Synthesis Intermediate

A versatile building block primarily utilized in the synthesis of pharmaceuticals, agrochemicals, and dyes

Chemical Reagent

A biochemical reagent employed in life science research and as a ligand in the solvothermal synthesis of one-dimensional (1D) lanthanide coordination complexes