CAS 16024-82-1

Benzoic acid, 2-isothiocyanato-, methyl ester

Description:

Benzoic acid, 2-isothiocyanato-, methyl ester, with the CAS number 16024-82-1, is an organic compound characterized by the presence of both a benzoic acid moiety and an isothiocyanate functional group. This compound typically appears as a colorless to pale yellow liquid or solid, depending on its purity and environmental conditions. It is known for its reactivity, particularly due to the isothiocyanate group, which can participate in nucleophilic addition reactions and is often used in organic synthesis. The methyl ester group contributes to its solubility in organic solvents, making it useful in various chemical applications. Additionally, this compound may exhibit biological activity, including potential antimicrobial properties, which can be of interest in pharmaceutical and agricultural research. Safety data should be consulted, as isothiocyanates can be irritants and may pose health risks upon exposure. Overall, benzoic acid, 2-isothiocyanato-, methyl ester is a versatile compound with applications in synthetic chemistry and potential biological significance.

Formula: C₉H₇NO₂S

InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3

InChI key: InChIKey=UNXVHBOJSCWVCD-UHFFFAOYSA-N

SMILES: N(=C=S)C1=C(C(OC)=O)C=CC=C1

Synonyms:

• Benzoic acid, 2-isothiocyanato-, methyl ester
• Methyl 2-isothiocyanatobenzoate
• Benzoic acid, o-isothiocyanato-, methyl ester
• 2-(Methoxycarbonyl)phenyl isothiocyanate
• 2-Isothiocyanato-benzoic acid methyl ester

Methyl 2-Isothiocyanatobenzoate

CAS: 16024-82-1

Formula: C₉H₇NO₂S

Purity: >98.0%(GC)(T)

Color and Shape: Light yellow to Amber to Dark green clear liquid

Molecular weight: 193.22

Ref: 3B-I0574

Benzoic acid, 2-isothiocyanato-, methyl ester

CAS: 16024-82-1

Formula: C₉H₇NO₂S

Purity: 98%

Color and Shape: Solid

Molecular weight: 193.2224

Ref: IN-DA001RSQ

2-Methoxycarbonylphenyl isothiocyanate

CAS: 16024-82-1

Formula: C₉H₇NO₂S

Purity: 98%

Color and Shape: Liquid, Low Melting Solid

Molecular weight: 193.22

Ref: 10-F008999

Methyl 2-Isothiocyanatobenzoate

CAS: 16024-82-1

Methyl 2-isothiocyanatobenzoate is a heterocyclic compound that is used as a precursor in the synthesis of many other compounds. It reacts with electrophiles such as hydrogen, chlorine, and bromine to form alkylating agents. Methyl 2-isothiocyanatobenzoate has shown anticancer activity and can be used for the treatment of cancer. This compound is membrane permeable and can cross the blood brain barrier. In addition, methyl 2-isothiocyanatobenzoate is a good substrate for nitroreductases and can be activated by radiation or chloride ions to form an alkylating agent that inhibits DNA synthesis. The magnetic resonance spectroscopy of this compound shows it has a relatively high level of chloride ions.

Formula: C₉H₇NO₂S

Purity: Min. 95%

Molecular weight: 193.22 g/mol

Ref: 3D-RAA02482