Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Basic Information

View in Editor

CAS Number

2436-79-5

Molecular Formula

C12H17NO4

Molecular Weight

239.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Pale-yellow to Yellow-brown Solid

Melting Point

134.0 to 138.0 deg-C

Boiling Point

372.3°C at 760 mmHg

Flash Point

179℃

Refractive Index

1.5300 (estimate)

SMILES

View in Editor

CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)C

InChI

InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3

InChIKey

XSBSXJAYEPDGSF-UHFFFAOYSA-N

LogP

1.98494

Topological Polar Surface Area

68.39 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

292

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

Oprea1_504281
Diethyl3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
AC-907/34129058
BCP30979
Diethyl 3,5-Dimethyl-2,4-pyrroledicarboxylate
SR-01000390722
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
BRD-K64995033-001-07-5
Z55020877
CCG-103299
SCHEMBL69310
VU0237477-6
BUTYLCROTONATE
FT-0602119
CBDivE_014124
NS00047657
CHEMBL1596751
HMS547K03
Diethyl 3,4-dicarboxylate
MFCD00005218
AC-6178
CS-0015690
NSC-5685
2,4-Dimethyl-3,5-diethoxycarbonyl-pyrrole
DTXSID60947225
2,5-dicarbethoxypyrrole
3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester
3,5-Dimethyl-2,4-pyrroledicarboxylic Acid Diethyl Ester
Diethyl 2 ,4-dimethylpyrrole-3,5-dicarboxylate
NS-00073
2436-79-5

MDL Number

MFCD00005218

FAQ

What are the physical and chemical properties of Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CAS: 2436-79-5)?

Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is a white crystalline solid with a molecular weight of approximately 232.25 g/mol. It has a high solubility in organic solvents like dichloromethane, but is only sparingly soluble in water. The compound is known for its reactivity, particularly in esterification and hydrogenation reactions.

How is Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CAS: 2436-79-5) typically synthesized?

Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is typically synthesized via a condensation reaction of a 3,5-dimethylpyrrole derivative with ethyl formate in the presence of a strong acid catalyst, such as sulfuric acid. The reaction yields a high selectivity and good yield.

What industries use Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CAS: 2436-79-5)?

Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is used in various industries, including pharmaceuticals for intermediate synthesis, polymers for monomer production, and sensors and semiconductors for specific chemical sensing applications due to its functional groups.

What precautions should be taken when handling Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CAS: 2436-79-5)?

When handling Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate, it is important to wear appropriate personal protective equipment (PPE), such as gloves and safety glasses. The compound should be stored in a cool, dry place away from sources of heat and ignition. In case of a spill, it should be cleaned up immediately using appropriate spill response materials. Always refer to the Safety Data Sheet (SDS) for detailed safety information.