4-(Ethylthio)benzoic acid - ≥97% , CAS No.13205-49-7

CAS: 13205-49-7 Cat. No.: E166949 분자식: C₂H₅SC₆H₄CO₂H 분자량: 182.24 EC 번호: 236-172-0

등급 & 순도 ≥97%

Synonyms

Z228030812 | EINECS 236-172-0 | SCHEMBL504032 | TS-02544 | 4-(Ethylthio)benzoic acid, 99% | NSC 138415 | AT20800 | LDYCQBKCUOVGDA-UHFFFAOYSA-N | J-006114 | NSC138415 | NSC-138415 | 4-(ETHYLTHIO)BENZOICACID | 4-(ethylsulfanyl)benzoic acid | 4-ethylsulfanyl

Storage

Room temperature

Shipped In

Normal

사양

동의어

Z228030812 | EINECS 236-172-0 | SCHEMBL504032 | TS-02544 | 4-(Ethylthio)benzoic acid, 99% | NSC 138415 | AT20800 | LDYCQBKCUOVGDA-UHFFFAOYSA-N | J-006114 | NSC138415 | NSC-138415 | 4-(ETHYLTHIO)BENZOICACID | 4-(ethylsulfanyl)benzoic acid | 4-ethylsulfanyl

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

Pubchem Sid

504755661

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755661

정식 스마일

CCSC1=CC=C(C=C1)C(=O)O

IUPAC Name

4-ethylsulfanylbenzoic acid

InChIKey

LDYCQBKCUOVGDA-UHFFFAOYSA-N

INCHI

1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

이성체 SMILES

CCSC1=CC=C(C=C1)C(=O)O

WGK 독일

3

분자량

182.24

Reaxy-Rn

2084037

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2084037&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
            • Level7 P-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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 Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 녹는점(°C): 145-147°C
• 분자량: 182.240 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.04 Da
• Monoisotopic Mass: 182.04 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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