2,5-ジクロロフェニルチオグリコール酸 - ≥98%以上(GC)(T) , CAS No.6274-27-7

CAS: 6274-27-7 Cat. No.: D154918 分子式: C₈H₆Cl₂O₂S 分子量: 237.09 EC番号: 228-468-3

GRADE & PURITY ≥98%(GC)(T)

Synonyms

D89795 | (2.5-dichloro-phenylsulfanyl)-acetic acid | 2-06-00-00299 (Beilstein Handbook Reference) | Acetic acid,5-dichlorophenyl)thio]- | TS-03324 | 2,5-Dichlorophenylthioglycolic acid | D1146 | NSC36971 | NSC-36971 | NSC 36971 | 2-(2,5-dichlorophenyl)sul

Storage

Room temperature

Shipped In

ノーマル

Specifications

同義語

D89795 | (2.5-dichloro-phenylsulfanyl)-acetic acid | 2-06-00-00299 (Beilstein Handbook Reference) | Acetic acid,5-dichlorophenyl)thio]- | TS-03324 | 2,5-Dichlorophenylthioglycolic acid | D1146 | NSC36971 | NSC-36971 | NSC 36971 | 2-(2,5-dichlorophenyl)sul

仕様と純度

≥98%以上(GC)(T)

保管条件

Room temperature

入荷

ノーマル

純度

≥98%(GC)(T)

名前と識別子

• カノニカル・スマイル: C1=CC(=C(C=C1Cl)SCC(=O)O)Cl
• IUPAC Name: 2-(2,5-dichlorophenyl)sulfanylacetic acid
• InChIKey: DCXXCTCEJFBLPD-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O2S/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• 異性体SMILES: C1=CC(=C(C=C1Cl)SCC(=O)O)Cl
• RTECS: AG9041000
• 分子量: 237.09
• Reaxy-Rn: 1969006
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1969006&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Aryl chlorides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - 1,4-dichlorobenzene - Thiophenol ether - Alkylarylthioether - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organooxygen compound - Organosulfur compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

化学的性質と物理的性質

• 溶解度: Soluble in Alcohol
• 融点（°C）: 129 °C
• 分子量: 237.100 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 235.947 Da
• Monoisotopic Mass: 235.947 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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