CAS 2131-63-7

3-Isothiocyanatobenzoic acid

Description:

3-Isothiocyanatobenzoic acid, with the CAS number 2131-63-7, 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 white to pale yellow solid and is known for its reactivity due to the isothiocyanate group, which can participate in various chemical reactions, including nucleophilic substitutions and cycloadditions. It is soluble in organic solvents and exhibits moderate solubility in water, influenced by the carboxylic acid group. 3-Isothiocyanatobenzoic acid is often utilized in organic synthesis and research, particularly in the development of pharmaceuticals and agrochemicals, due to its potential biological activity. Additionally, it may exhibit antimicrobial and anticancer properties, making it of interest in medicinal chemistry. Safety precautions should be taken when handling this compound, as isothiocyanates can be irritants and may pose health risks upon exposure.

Formula: C₈H₅NO₂S

InChI: InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)

InChI key: InChIKey=PJRBPKOOGLKPFB-UHFFFAOYSA-N

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

Synonyms:

• 3-Isothiocyanatobenzoic acid
• Benzoic acid, 3-isothiocyanato-
• Benzoic acid, m-isothiocyanato-
• NSC 53162
• m-Isothiocyanatobenzoic acid
• 3-Carboxyphenyl isothiocyanate

3-Carboxyphenyl isothiocyanate, 97%

CAS: 2131-63-7

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: C₈H₅NO₂S

Purity: 97%

Color and Shape: Crystals or powder or crystalline powder, White to cream to pale brown or pale yellow

Molecular weight: 179.19

Ref: 02-L11322

3-Carboxyphenyl isothiocyanate

CAS: 2131-63-7

Formula: C₈H₅NO₂S

Purity: 95%

Color and Shape: Solid

Molecular weight: 179.1958

Ref: IN-DA003J5X

3-Carboxyphenyl isothiocyanate

CAS: 2131-63-7

3-Carboxyphenyl isothiocyanate

Purity: 95%

Molecular weight: 179.1958g/mol

Ref: 54-OR1021470

3-Carboxyphenyl isothiocyanate

CAS: 2131-63-7

Formula: C₈H₅NO₂S

Purity: 95%+;RG

Color and Shape: Solid

Molecular weight: 179.19

Ref: 10-F008757