3-(1-Cyanoethyl)benzoic acid

Basic Information

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CAS Number

5537-71-3

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 Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

145-148 °C

Boiling Point

355.8℃ at 760 mmHg

Density

1.2±0.1 g/cm3

Flash Point

169.0±23.2 °C

Refractive Index

1.563

SMILES

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

InChI

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

InChIKey

IRYIYPWRXROPSX-UHFFFAOYSA-N

LogP

1.84098

Complexity

241

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H317 May cause an allergic skin reaction
Sensitization, Skin

H318 Causes serious eye damage
Serious eye damage/eye irritation

Synonyms & References

English

meta-(1-cyanoethyl)benzoic acid
DTXSID60863557
HY-Y1416
3-(1-Cyanoethyl)benzoic acid
2-(3-carboxyphenyl)propiononitrile
UNII-3PN2M0G40N
3PN2M0G40N
VMA73008
Benzoic acid, 3-(1-cyanoethyl)-
NSC-113992
3-(1-Cyanethyl)benzoesaeure
3-(l-cyanoethyl)benzoic acid
AKOS015889641
EINECS 226-897-0
Q-200325
2-(3-carboxyphenyl)propanenitrile
SCHEMBL687298
3-(1-Cyanoethyl)benzoic acid, 98%
AC-8142
NSC 113992
NS00004004
SY021501
3-[(1RS)-1-Cyanoethyl]benzoic Acid; Ketoprofen Imp. G (EP); Ketoprofen Impurity G
3-(1-Cyano-ethyl)-benzoic acid
NSC113992
AC-16249
alpha-(m-carboxyphenyl)propionitrile
2-(3-carboxyphenyl)propionitrile
3-((1RS)-1-CYANOETHYL)BENZOIC ACID
AM20060671
3-[(1RS)-1-Cyanoethyl]benzoic Acid

MDL Number

MFCD00002520

Customs Code

2926909090

FAQ

What is 3-(1-Cyanoethyl)benzoic acid (CAS: 5537-71-3)?

3-(1-Cyanoethyl)benzoic acid (CAS: 5537-71-3) is an organic compound with the chemical formula C9H8NO2. It features a benzoic acid group attached to a 1-cyanoethyl substituent, making it a versatile intermediate in chemical synthesis. The compound is typically a white solid with moderate solubility in polar solvents and exhibits specific functional group reactivity due to its cyano and carboxylic acid moieties.

What are the main uses of 3-(1-Cyanoethyl)benzoic acid (CAS: 5537-71-3)?

3-(1-Cyanoethyl)benzoic acid (CAS: 5537-71-3) is primarily used in pharmaceutical research as a building block for drug development. It also serves in industrial applications, such as polymer synthesis and chemical intermediates. In research settings, it is valued for its utility in organic synthesis and functional group modification. Its unique structure makes it relevant in the production of specialized materials and agrochemicals.

Is 3-(1-Cyanoethyl)benzoic acid (CAS: 5537-71-3) safe?

3-(1-Cyanoethyl)benzoic acid (CAS: 5537-71-3) requires careful handling due to potential irritant properties. While it is not classified as highly toxic, prolonged exposure may pose health risks. Safety standards recommend using appropriate PPE, such as gloves and goggles, and working in a well-ventilated area. Always follow OSHA and EPA guidelines for chemical storage and disposal to ensure safe handling.

How should 3-(1-Cyanoethyl)benzoic acid (CAS: 5537-71-3) be stored?

3-(1-Cyanoethyl)benzoic acid (CAS: 5537-71-3) should be stored in a cool, dry, and dark place, ideally at 2-8°C. Maintain low humidity levels to prevent hydrolysis, and keep it in a sealed container made of glass or HDPE. Protect from light exposure to ensure stability, and store away from incompatible substances like strong bases or oxidizers. Always check the product’s safety data sheet for specific storage instructions.