CAS Number: 138229-59-1
Chemical Name: Methyl 3-formyl-2-nitrobenzoate
IUPAC Name: Methyl 3-formyl-2-nitrobenzoate
Synonyms:
3-Formyl-2-nitrobenzoic acid methyl ester;
Methyl 2-nitro-3-formylbenzoate;
Methyl 3-aldehyde-2-nitrobenzoate
Molecular Formula: C₉H₇NO₅
Molecular Weight: ~209.16 g/mol
Appearance: Pale yellow to yellow crystalline powder
Physical State: Solid
Melting Point: Typically reported in the range of 110–125 °C (may vary depending on purity)
Boiling Point: Not typically determined (may decompose at elevated temperatures)
Solubility:
Soluble in common organic solvents such as methanol, ethanol, acetone, ethyl acetate, and DMSO; limited solubility in water
Stability:
Stable under standard laboratory conditions; sensitive to strong reducing agents and strong bases; should be protected from excessive moisture and heat
Functional Groups:
Nitro group (–NO₂)
Aldehyde group (–CHO)
Ester group (–COOCH₃)
Aromatic benzene ring
Chemical Class:
Nitroaromatic compound / Aromatic aldehyde / Benzoate ester
SMILES (representative):
COC(=O)C1=C(C=CC=C1N+[O-])C=O
InChI Key (representative):
(Varies by database; available from chemical registries)
138229-59-1 is widely used as a versatile intermediate in organic synthesis due to the presence of three reactive functional groups (nitro, aldehyde, and ester), enabling:
Carbon–carbon bond formation reactions
Cyclization reactions
Condensation reactions
Functional group transformations
The aldehyde group allows participation in Schiff base formation, Knoevenagel condensation, and other nucleophilic addition reactions.
Used in the synthesis of:
Pharmaceutical intermediates
Biologically active heterocyclic compounds
Nitro-substituted aromatic derivatives
Specialty and performance chemicals
The combination of nitro and aldehyde functionalities makes it valuable for multi-step synthetic pathways in medicinal chemistry.
Commonly employed in:
Academic organic chemistry laboratories
Medicinal chemistry research
Development of novel heterocyclic frameworks
Structure–activity relationship (SAR) studies
Its multifunctional structure makes it a useful building block in advanced research applications.
GHS Classification (typical for similar compounds):
Harmful if swallowed
Causes skin irritation
Causes serious eye irritation
May cause respiratory irritation
Common Hazard Statements:
H302: Harmful if swallowed
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
Precautionary Statements:
P261: Avoid breathing dust
P280: Wear protective gloves and eye protection
P305 + P351 + P338: IF IN EYES, rinse cautiously with water and remove contact lenses
P301 + P312: IF SWALLOWED, call a doctor if you feel unwell
Handle in a well-ventilated area using appropriate personal protective equipment (PPE).
Typical Purity: 97–99% (Research and Industrial Grade)
Storage Conditions:
Store in a tightly sealed container
Keep in a cool, dry, and well-ventilated area
Protect from moisture and direct sunlight
Keep away from strong reducing agents and bases
Commercial Use:
Available from specialty chemical manufacturers for research and industrial organic synthesis applications.
Not intended for direct pharmaceutical, food, or diagnostic use without proper regulatory compliance.
138229-59-1 (Methyl 3-formyl-2-nitrobenzoate) is an important multifunctional aromatic intermediate widely used in organic synthesis. Its combination of nitro, aldehyde, and ester functional groups enables diverse chemical transformations, making it highly valuable in pharmaceutical research, fine chemical production, and advanced synthetic methodology development.
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