methyl 3-(cyanomethyl)benzoate

Basic Information

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CAS Number

68432-92-8

Molecular Formula

C10H9NO2

Molecular Weight

175.18 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

Boiling Point

314.1°C at 760 mmHg

Density

1.141±0.06 g/cm3 (20 ºC 760 Torr),

Refractive Index

1.5365

SMILES

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

InChI

InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5H2,1H3

InChIKey

XSNUGLQVCGENEM-UHFFFAOYSA-N

LogP

1.53928

Complexity

228

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

Methyl (3-cyanomethyl)benzoate
EN300-119875
GS-3360
Methyl 3-(cyanomethyl)benzoate
Benzoicacid,3-(cyanomethyl)-,methyl ester
CL9412
3-(Cyanomethyl)benzoic acid methyl ester
CS-W019398
AM20050408
FT-0682405
methyl-3-cyanomethylbenzoate
methyl-3-(cyanomethyl)benzoate
Methyl 3-cyanomethyl-benzoate
methyl 3-(cyanomethyl) benzoate
(3-methoxycarbonylphenyl)acetonitrile
SY010722
Benzoic acid, 3-(cyanomethyl)-, methyl ester
MFCD07783720
3-cyanomethylbenzoic acid methyl ester
DTXSID40445310
A9112
SCHEMBL40562
AKOS005259858
methyl 3-cyanomethylbenzoate
3-cyanomethyl-benzoic acid methyl ester
68432-92-8
methyl3-(cyanomethyl)benzoate
Benzoicacid, 3-(cyanomethyl)-, methyl ester
Methyl m-(cyanomethyl)benzoate
3-CYANOMETHYLBENZOIC ACID METHYL ESTER
XSNUGLQVCGENEM-UHFFFAOYSA-N

MDL Number

MFCD07783720

Customs Code

2926909090

FAQ

What are the physical and chemical properties of methyl 3-(cyanomethyl)benzoate (CAS: 68432-92-8)?

Methyl 3-(cyanomethyl)benzoate (CAS: 68432-92-8) is a crystalline compound with a molecular weight of approximately 182.14 g/mol. It is sparingly soluble in water but highly soluble in common organic solvents like ethanol and acetone. The compound is moderately reactive due to the presence of the cyano group and the ester functionality, making it susceptible to hydrolysis and nucleophilic substitution reactions.

How is methyl 3-(cyanomethyl)benzoate (CAS: 68432-92-8) typically synthesized?

Methyl 3-(cyanomethyl)benzoate is typically synthesized via the reaction of benzoic acid with methyl cyanoacetate. This process involves the condensation of the carboxylic acid group of benzoic acid with the cyanoacetate group, followed by esterification. Commonly, a catalytic amount of a Lewis acid like aluminum chloride is used to improve the reaction selectivity and yield.

What industries use methyl 3-(cyanomethyl)benzoate (CAS: 68432-92-8)?

Methyl 3-(cyanomethyl)benzoate (CAS: 68432-92-8) is used in several industries, including pharmaceuticals for the synthesis of certain drugs, polymers for enhancing properties like solvent resistance, and sensors for its reactivity. It is also applied in the semiconductor industry due to its use as a precursor in chemical vapor deposition processes.

What precautions should be taken when handling methyl 3-(cyanomethyl)benzoate (CAS: 68432-92-8)?

When handling methyl 3-(cyanomethyl)benzoate (CAS: 68432-92-8), use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work with the compound in a fume hood to minimize exposure. Spills should be handled by neutralizing any acidic or basic components and then cleaning up with appropriate solvents. Always consult the Safety Data Sheet (SDS) for detailed handling instructions and emergency procedures.