Methyl 4-mercaptobenzoate - ≥95% , CAS No.6302-65-4

CAS: 6302-65-4 Cat. No.: M332887 분자식: C₈H₈O₂S 분자량: 168.22 EC 번호: 838-893-1

등급 & 순도 ≥95%

Synonyms

DTXSID80285272 | WL1 | MFCD01863423 | FT-0647873 | p-(Carbomethoxy)benzenethiol | AKOS015995176 | NSC41242 | NSC-41242 | SCHEMBL197525 | Benzoic acid, 4-mercapto-, methyl ester | Methyl4-mercaptobenzoate | BTZOMWXSWVOOHG-UHFFFAOYSA-N | Z56755743 | METHYL

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

개요

Methyl 4-Mercaptobenzoate is a useful synthetic intermediate.

사양

동의어

DTXSID80285272 | WL1 | MFCD01863423 | FT-0647873 | p-(Carbomethoxy)benzenethiol | AKOS015995176 | NSC41242 | NSC-41242 | SCHEMBL197525 | Benzoic acid, 4-mercapto-, methyl ester | Methyl4-mercaptobenzoate | BTZOMWXSWVOOHG-UHFFFAOYSA-N | Z56755743 | METHYL

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥95%

이름과 식별자

정식 스마일

COC(=O)C1=CC=C(C=C1)S

IUPAC Name

methyl 4-sulfanylbenzoate

InChIKey

BTZOMWXSWVOOHG-UHFFFAOYSA-N

INCHI

1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3

이성체 SMILES

COC(=O)C1=CC=C(C=C1)S

분자량

168.22

Reaxy-Rn

2086264

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2086264&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: P-sulfanylbenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Thiophenols Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Thiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-sulfanylbenzoic acid or derivatives - Benzoate ester - Thiophenol - Benzoyl - Methyl ester - Carboxylic acid ester - Arylthiol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as p-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) 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

관련 대상(비인간)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Acetate, Acetone, Chloroform, Dichloromethane, DMSO, Ethanol, Ethyl DMF and Methanol
• 감도: Air sensitive
• 녹는점(°C): 33-36°C
• 분자량: 168.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.025 Da
• Monoisotopic Mass: 168.025 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 139.000
• 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