3-Mercaptobenzoic acid - ≥96% , CAS No.4869-59-4

CAS: 4869-59-4 Cat. No.: M101798 Peso molecular: 154.19 Número EC: 610-432-7

GRADE & PURITY ≥96%

Synonyms

3-Mercaptobenzoic acid | 3-Mercapto-benzoic acid | J-512740 | 3-sulfanylbenzoic acid | MFCD00238636 | DTXSID10873222 | EN300-77911 | Benzoic acid, 3-mercapto- | SY013838 | AKOS005067426 | M2221 | 3-Mercapto Benzoic Acid | Z1201630948 | 3-carboxythiophenol

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Mercaptobenzoic acid | 3-Mercapto-benzoic acid | J-512740 | 3-sulfanylbenzoic acid | MFCD00238636 | DTXSID10873222 | EN300-77911 | Benzoic acid, 3-mercapto- | SY013838 | AKOS005067426 | M2221 | 3-Mercapto Benzoic Acid | Z1201630948 | 3-carboxythiophenol

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488186936
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186936
• Sonrisas canónicas: C1=CC(=CC(=C1)S)C(=O)O
• IUPAC Name: 3-sulfanylbenzoic acid
• InChIKey: RSFDFESMVAIVKO-UHFFFAOYSA-N
• INCHI: 1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
• Isómeros SMILES: C1=CC(=CC(=C1)S)C(=O)O
• WGK Alemania: 3
• Número ONU: 3335
• Peso molecular: 154.19
• Reaxy-Rn: 2573678
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2573678&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 M-sulfanylbenzoic acids and derivatives
            • Level7 M-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - M-sulfanylbenzoic acids and derivatives
• Direct Parent: M-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: M-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 m-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, 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 Alcohol,Ether
• Sensibilidad: Air Sensitive
• Punto de fusión (°C): 144-147°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: 136.000
• 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

Referencias

1. Yao Feng, Jingxue Yuan, Jianhua Kuang, Qingqing Hu, Zhengjun Cheng.  (2023)  4-Mercaptobenzoic acid coated self-assembled aggregative luminescent copper nanoclusters for the detection of ethyl vanillin.  OPTICAL MATERIALS,      [PMID:] [10.1016/j.optmat.2023.114580]

2. Cong-Cong Luan, Yu-Ping Zhang, Cheng-Xing Cui, De-Liang Chen, Yuan Chen, Meng-Jun Chen.  (2022)  Controllable Water Penetration through a Smart Brass Mesh Modified by Mercaptobenzoic Acid and Naphthalenethiol.  Coatings,  12  (11): (1729).  [PMID:] [10.3390/coatings12111729]

3. Jianhang Li, Guanbin Gao, Xintong Tang, Meng Yu, Meng He, Taolei Sun.  (2021)  Isomeric Effect of Nano-Inhibitors on Aβ40 Fibrillation at The Nano-Bio Interface.  ACS Applied Materials & Interfaces,      [PMID:33486955] [10.1021/acsami.0c21906]

4. Yusai Zhou, Gui Zhao, Jingming Bian, Xiaoli Tian, Xuejun Cheng, Hong Wang, Hongyu Chen.  (2020)  Multiplexed SERS Barcodes for Anti-Counterfeiting.  ACS Applied Materials & Interfaces,      [PMID:32483972] [10.1021/acsami.0c06272]

5. Xinglong Wang, Xuesong Wu, Jiating He, Xiaolin Tao, Hongyan Li, Gui Zhao, Yawen Wang, Hongyu Chen.  (2018)  Synthesis of Substrate-Bound Au Nanowires Via an Active Surface Growth Mechanism.  Jove-Journal of Visualized Experiments,      [PMID:30080206] [10.3791/57808]