Ethyl 2-isothiocyanatobenzoate

Basic Information

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CAS Number

99960-09-5

Molecular Formula

C10H9NO2S

Molecular Weight

207.25 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

Boiling Point

150 °C1 mm Hg

Density

1.201 g/mL at 25 °C

Flash Point

>230 °F

Refractive Index

n20/D 1.614(lit.)

SMILES

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CCOC(=O)C1=CC=CC=C1N=C=S

InChI

InChI=1S/C10H9NO2S/c1-2-13-10(12)8-5-3-4-6-9(8)11-7-14/h3-6H,2H2,1H3

InChIKey

TYEPWLJHQLYWSR-UHFFFAOYSA-N

LogP

2.597600000000001

Topological Polar Surface Area

38.66 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

249

Safety Information

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Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Moisture Sensitive

Synonyms & References

English

Benzoic acid, 2-isothiocyanato-, ethyl ester
Ethyl 2-isothiocyanatobenzoate
A846110
2-Ethoxycarbonylphenyl isothiocyanate
Ethyl 2-isothiocyanatobenzoate, 95%
Ethyl 2-isothiocyanatobenzoate #
FT-0612726
isothiocyanatobenzoic acid ethyl ester
2-isothiocyanatobenzoic acid ethyl ester
J-802078
99960-09-5
AKOS003355347
Benzoic acid,2-isothiocyanato-,ethyl ester
MFCD00041063
VS-02279
DTXSID00335167
SCHEMBL1457077
2-isothiocyanato-benzoic acid ethyl ester
2-(ethoxycarbonyl)phenyl isothiocyanate
ethyl 2-isothiocyanatobenzoate
2-(Ethoxycarbonyl)phenyl isothiocyanate
2-Isothiocyanatobenzoic acid ethyl ester

MDL Number

MFCD00041063

Customs Code

2930909090

FAQ

What are the physical and chemical properties of Ethyl 2-isothiocyanatobenzoate (CAS: 99960-09-5)?

Ethyl 2-isothiocyanatobenzoate (CAS: 99960-09-5) is a white crystalline solid with a molecular weight of approximately 224.24 g/mol. It has limited water solubility but is more soluble in organic solvents like acetone and ethanol. It is relatively stable but can react with strong reducing agents. It sublimates easily and has a pungent odor similar to other isothiocyanate derivatives.

How is Ethyl 2-isothiocyanatobenzoate (CAS: 99960-09-5) typically synthesized?

Ethyl 2-isothiocyanatobenzoate (CAS: 99960-09-5) is typically synthesized by the reaction of benzoic acid with ethyl isothiocyanate in the presence of a catalytic amount of an acid like sulfuric acid. The reaction proceeds through nucleophilic substitution, yielding the target compound with high yield and good selectivity.

What industries use Ethyl 2-isothiocyanatobenzoate (CAS: 99960-09-5)?

Ethyl 2-isothiocyanatobenzoate (CAS: 99960-09-5) finds applications in various industries, particularly in the pharmaceutical sector for synthesis of biologically active compounds, in the polymer industry as a stabilizer, and in the semiconductor industry for surface modification. It also has potential in sensors and as a reagent for analytical chemistry.

What precautions should be taken when handling Ethyl 2-isothiocyanatobenzoate (CAS: 99960-09-5)?

Proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn when handling Ethyl 2-isothiocyanatobenzoate (CAS: 99960-09-5). It should be handled in a well-ventilated area or a fume hood due to its pungent odor and potential for inhalation hazards. Spills should be cleaned up using appropriate safety measures, and an SDS (Safety Data Sheet) should be consulted for detailed handling procedures and emergency response guidelines.