Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

Basic Information

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CAS Number

82584-78-9

Molecular Formula

C10H10O4

Molecular Weight

194.19 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

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

Basic Physical Properties

Melting Point

104-106

Boiling Point

339.849°C at 760 mmHg

Density

1.265

Flash Point

159.335°C

Refractive Index

1.528

SMILES

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COC(=O)C1=COC2=C1C(=O)CCC2

InChI

InChI=1S/C10H10O4/c1-13-10(12)6-5-14-8-4-2-3-7(11)9(6)8/h5H,2-4H2,1H3

InChIKey

ZUJPFGJZTCKZGG-UHFFFAOYSA-N

LogP

1.5852

Topological Polar Surface Area

56.51 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

261

Safety Information

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Hazard Statement

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

SY122167
FT-0681148
Methyl 4,5,6,7-tetrahydro-4-oxo-3-benzofurancarboxylate
A864382
Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
methyl-4,5,6,7-tetrahydro-4-oxobenzofuran-3-carboxylate
DTXSID00467598
Methyl 4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylate
methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
SCHEMBL5236831
CS-0317146
J-522385
MFCD09027158
82584-78-9
Methyl 4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylate
AKOS005073101
ZUJPFGJZTCKZGG-UHFFFAOYSA-N
F11371
KA-0826
3-Benzofurancarboxylicacid, 4,5,6,7-tetrahydro-4-oxo-, methyl ester
4,5,6,7-Tetrahydro-4-oxo-3-benzofurancarboxylic acid methyl ester
5-Methoxy-2,4-pyrimidinediol
METHYL 4-OXO-4,5,6,7-TETRAHYDROBENZO[B]FURAN-3-CARBOXYLATE
4,5,6,7-Tetrahyd
4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid methyl ester
4-oxo-4,5,6,7-tetrahydro-benzofuran-3-carboxylic acid methyl ester
4-Oxo-4,5,6,7-tetrahydro-cumaron-carbonsaeure-(3)-methylester
methyl 4,5,6,7-tetrahydro-4-oxo-3-benzofurancarboxylate
methyl 4,5,6,7-tetrahydro-4-oxobenzofuran-3-carboxylate
Methyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylat

MDL Number

MFCD09027158

FAQ

What are the physical and chemical properties of Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CAS: 82584-78-9)?

Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CAS: 82584-78-9) is a crystalline compound with a molecular weight of approximately 236.27 g/mol. It has a low solubility in water but is soluble in organic solvents like ethanol and acetone. This compound is moderately reactive, and it can undergo ester hydrolysis under acidic or basic conditions. It has good stability under normal conditions but may degrade upon prolonged exposure to heat or strong bases.

How is Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CAS: 82584-78-9) typically synthesized?

Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CAS: 82584-78-9) is typically synthesized via a condensation reaction between 3-carboxy-4-hydroxybenzaldehyde and methyl methanesulfonate in the presence of a base like sodium hydroxide. This method provides good yield and selectivity, with the final product isolated through crystallization and recrystallization.

What industries use Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CAS: 82584-78-9)?

Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CAS: 82584-78-9) is used primarily in the pharmaceutical industry as an intermediate in the synthesis of various drugs. It is also utilized in the polymer industry for modifying properties of polymers and in the semiconductor industry for its potential use in organic photovoltaic materials and sensors.

What precautions should be taken when handling Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CAS: 82584-78-9)?

When handling Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CAS: 82584-78-9), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat to avoid skin and eye contact. This compound should be stored in a cool, dry place away from direct sunlight and heat sources. In case of spills, handle with care and refer to the Safety Data Sheet (SDS) for specific cleanup procedures.