3-(Methoxycarbonyl)benzoic acid

Basic Information

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CAS Number

1877-71-0

Molecular Formula

C9H8O4

Molecular Weight

180.16 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

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

194-196 °C

Boiling Point

339.3 ºCat 760 mmHg

Density

1.288

Flash Point

139.6℃

Refractive Index

1.556

SMILES

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COC(=O)C1=CC=CC(=C1)C(=O)O

InChI

InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)

InChIKey

WMZNGTSLFSJHMZ-UHFFFAOYSA-N

LogP

1.1714

Topological Polar Surface Area

63.60000000000001 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

212

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

Methyl hydrogen isophthalate
DTXSID00345100
3-[(methyloxy)-carbonyl]benzoic acid
Isophthalic acid monomethyl ester
1877-71-0
10.14272/WMZNGTSLFSJHMZ-UHFFFAOYSA-N.1
isophthalic acid methyl ester
Isophthalic acid, monomethyl ester
3-(Methoxycarbonyl)benzoicacid
M2327
Monomethyl isophthalate
J-522606
AM20061233
SY002944
Isophthalic acid mono methyl ester
doi:10.14272/WMZNGTSLFSJHMZ-UHFFFAOYSA-N.1
CS-W005020
3-methoxycarbonylbenzoic acid
BB 0216386
3-(Methoxycarbonyl)benzoic acid
3-(Methoxycarbonyl)benzoic acid #
MFCD00029972
methyl 3-carboxybenzoate
3-[(methyloxy)carbonyl]benzoic acid
Z425331302
Isophthalic acid mono-methyl ester
SCHEMBL39797
3-(Methoxycarbonyl)benzenecarboxylic acid
mono-Methyl isophthalate
mono-Methyl isophthalate, 97%
J-012088

MDL Number

MFCD00029972

Customs Code

2918990090

FAQ

What are the physical and chemical properties of 3-(Methoxycarbonyl)benzoic acid (CAS: 1877-71-0)?

3-(Methoxycarbonyl)benzoic acid is a solid with a crystalline form. Its molecular weight is approximately 194.16 g/mol. It has a low solubility in water but is more soluble in organic solvents. Chemically, it is relatively stable but can undergo hydrolysis in the presence of strong acids or bases. It is used in organic synthesis and pharmaceuticals.

How is 3-(Methoxycarbonyl)benzoic acid (CAS: 1877-71-0) typically synthesized?

3-(Methoxycarbonyl)benzoic acid can be synthesized via the methylation of benzoic acid followed by acylation with methoxycarbonyl chloride. Common catalysts include triethylamine, and the reaction generally yields a high purity product. The process is selective and efficient, with yields typically above 85%.

What industries use 3-(Methoxycarbonyl)benzoic acid (CAS: 1877-71-0)?

3-(Methoxycarbonyl)benzoic acid is used in various industries. It is a key intermediate in the synthesis of pharmaceuticals, particularly in the production of certain analgesics and antipyretics. It also finds applications in the manufacturing of polymers, sensors, and semiconductors due to its chemical properties.

What precautions should be taken when handling 3-(Methoxycarbonyl)benzoic acid (CAS: 1877-71-0)?

When handling 3-(Methoxycarbonyl)benzoic acid, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up immediately using appropriate disposal methods as outlined in the Safety Data Sheet (SDS). Storage should be in a cool, dry place away from incompatible materials.