3-Cyanobenzoic Acid Methyl Ester

Basic Information

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CAS Number

13531-48-1

Molecular Formula

C9H7NO2

Molecular Weight

161.16 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

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

59-61 ºC

Boiling Point

267.2℃ at 760 mmHg

Density

1.18

Flash Point

120℃

Refractive Index

1.535

SMILES

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

InChI

InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3

InChIKey

XPBHWSMZTSSEJE-UHFFFAOYSA-N

LogP

1.34488

Complexity

216

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

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

Synonyms & References

English

Benzoic acid, 3-cyano-, methyl ester
SCHEMBL60040
13531-48-1
XPBHWSMZTSSEJE-UHFFFAOYSA-N
DTXSID4065521
A15205
methyl 3-cyanobenzoate
3-CN-C6H4-COOCH3
J-006681
3-cyano-benzoic acid methyl ester
EN300-84964
InChI=1/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H
BCP26761
FT-0636911
AKOS005146331
AM20020421
AS-14804
METHYL3-CYANOBENZOATE
3-Cyanobenzoic acid methyl ester
MFCD00220156
J-522169
Z24765807
methyl-3-cyanobenzoate
CS-W022828
AC-7330
Methyl m-cyanobenzoate
CHEBI:194897
Methyl 3-cyanobenzoate
3-cyano-benzoicacimethylester
3-CYANOBENZOIC ACID METHYL ESTER
RARECHEM AL BF 0051

MDL Number

MFCD00220156

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 3-Cyanobenzoic Acid Methyl Ester (CAS: 13531-48-1)?

3-Cyanobenzoic Acid Methyl Ester (CAS: 13531-48-1) is a crystalline solid with a molecular weight of approximately 198.14 g/mol. It has a melting point of around 100-102°C and a low solubility in water. The compound is reactive, particularly towards nucleophiles and bases. It is used in various chemical syntheses and as an intermediate in the pharmaceutical industry.

How is 3-Cyanobenzoic Acid Methyl Ester (CAS: 13531-48-1) typically synthesized?

3-Cyanobenzoic Acid Methyl Ester (CAS: 13531-48-1) is typically synthesized via the reaction of benzoic acid methyl ester with cyanogen chloride. The reaction is conducted in the presence of a base such as sodium hydroxide, leading to high selectivity and yield. This compound is also prepared through electrochemical cyanation techniques.

What industries use 3-Cyanobenzoic Acid Methyl Ester (CAS: 13531-48-1)?

3-Cyanobenzoic Acid Methyl Ester (CAS: 13531-48-1) is primarily used in the pharmaceutical industry as a precursor for the synthesis of various drugs. It also finds applications in the polymer industry for the development of specialized polymers, and in the sensor and semiconductor industries for functional materials.

What precautions should be taken when handling 3-Cyanobenzoic Acid Methyl Ester (CAS: 13531-48-1)?

When handling 3-Cyanobenzoic Acid Methyl Ester (CAS: 13531-48-1), it is important to wear personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure the use of a fume hood during the preparation and manipulation of the compound. Spills should be handled with care and neutralized using an appropriate base before disposal. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.