4-Mercaptobenzoic acid(4-MBA) - ≥90% , CAS No.1074-36-8

CAS: 1074-36-8 Cat. No.: M100780 Fórmula: C₇H₆O₂S Peso molecular: 154.19 Número EC: 600-825-1

GRADE & PURITY ≥90%

Synonyms

4-mercaptobenzenecarboxylic acid | STR03027 | p-Mercaptobenzoic acid | NSC32022 | NSC-32022 | Benzoic acid, 4-mercapto- | (+/-)-6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide | AKOS009106886 | 4-Mercaptobenzoic ac

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

4-mercaptobenzoic acid (4-MBA) is a probe molecule with thiol and carboxylic groups that form a self-assembled monolayers (SAMs) which can be used for the development of surface enhanced raman spectroscopy (SERS) sensors.

Specifications

Sinónimos

4-mercaptobenzenecarboxylic acid | STR03027 | p-Mercaptobenzoic acid | NSC32022 | NSC-32022 | Benzoic acid, 4-mercapto- | (+/-)-6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide | AKOS009106886 | 4-Mercaptobenzoic ac

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥90%

Nombres e identificadores

Pubchem Sid

508809368

Sonrisas canónicas

C1=CC(=CC=C1C(=O)O)S

IUPAC Name

4-sulfanylbenzoic acid

InChIKey

LMJXSOYPAOSIPZ-UHFFFAOYSA-N

INCHI

1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)

Isómeros SMILES

C1=CC(=CC=C1C(=O)O)S

WGK Alemania

3

Peso molecular

154.19

Reaxy-Rn

2206015

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2206015&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 P-sulfanylbenzoic acids and derivatives
            • Level7 P-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - P-sulfanylbenzoic acids and derivatives
• Direct Parent: P-sulfanylbenzoic acids
• Alternative Parents: Benzoic acids Thiophenols Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Thiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-sulfanylbenzoic acid - Benzoic acid - Thiophenol - Benzoyl - Arylthiol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in ether and alcohol.
• Sensibilidad: air sensitive
• Punto de fusión (°C): 215-224°C
• Peso molecular: 154.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.009 Da
• Monoisotopic Mass: 154.009 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 128.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1