CAS 3662-78-0

4-Methoxycarbonylphenyl isothiocyanate

Description:

4-Methoxycarbonylphenyl isothiocyanate is an organic compound characterized by the presence of both an isothiocyanate functional group and a methoxycarbonyl substituent on a phenyl ring. Its molecular structure features a phenyl ring substituted with a methoxycarbonyl group (–COOCH3) and an isothiocyanate group (–N=C=S), which contributes to its reactivity and potential applications in organic synthesis and medicinal chemistry. This compound is typically a solid at room temperature and may exhibit moderate solubility in organic solvents. Isothiocyanates are known for their biological activity, including potential anticancer properties, and can act as electrophiles in various chemical reactions. The presence of the methoxycarbonyl group can influence the compound's reactivity and stability, making it a valuable intermediate in the synthesis of other chemical entities. Safety precautions should be taken when handling this compound, as isothiocyanates can be irritants and may pose health risks.

Formula: C₉H₇NO₂S

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

SMILES: COC(=O)c1ccc(cc1)N=C=S

Synonyms:

• Methyl 4-isothiocyanatobenzoate

4-(Methoxycarbonyl)phenyl isothiocyanate, 98+%

CAS: 3662-78-0

This Thermo Scientific Chemicals brand product was originally part of the Alfa Aesar product portfolio. Some documentation and label information may refer to the legacy brand. The original Alfa Aesar product / item code or SKU reference has not changed as a part of the brand transition to Thermo Sci

Formula: C₉H₇NO₂S

Purity: 98+%

Color and Shape: White to cream to yellow to red to pale brown or pink, Crystals or powder or crystalline powder or lumps or fused solid or granules

Molecular weight: 193.22

Ref: 02-L10474

4-Methoxycarbonylphenyl isothiocyanate

CAS: 3662-78-0

Formula: C₉H₇NO₂S

Purity: 95%

Color and Shape: Solid

Molecular weight: 193.2224

Ref: IN-DA003LNL

4-Methoxycarbonylphenyl isothiocyanate

CAS: 3662-78-0

4-Methoxycarbonylphenyl isothiocyanate

Molecular weight: 193.22238g/mol

Ref: 54-OR1021735

4-Methoxycarbonylphenyl isothiocyanate

CAS: 3662-78-0

Formula: C₉H₇NO₂S

Purity: 95%

Color and Shape: Solid

Molecular weight: 193.22

Ref: 10-F009505

4-Methoxycarbonylphenyl isothiocyanate

CAS: 3662-78-0

4-Methoxycarbonylphenyl isothiocyanate is a metabolic disorder that is detectable by the use of stable isotope labeled 4-Methoxycarbonylphenyl isothiocyanate, which can be used to screen for and diagnose metabolic disorders. This compound is synthesized from phenyl isothiocyanate, which is converted to the 4-methoxycarbonyl derivative under acidic conditions. The 4-methoxycarbonylphenyl derivative can be derivatized with bromine in methanol to produce a label that can be detected using an ionization mass spectrometer. The ionization mass spectrometer can also be used to analyze the matrix effect on linearity of the derivatized metabolite. Liquid chromatography coupled with electrospray ionization has been shown to be a sensitive method for detecting this compound in human urine.

Formula: C₉H₇NO₂S

Purity: Min. 95%

Molecular weight: 193.22 g/mol

Ref: 3D-DAA66278