3-Chlorocatechol - ≥98% , CAS No.4018-65-9

CAS: 4018-65-9 Cat. No.: C153516 分子式: C₆H₅ClO₂ 分子量: 144.55 Beilstein Registry Number: 6(4)5613 EC番号: 679-626-7

GRADE & PURITY ≥98%

Synonyms

MFCD00143111 | 3-Chloro-1,2-benzenediol # | 3-CHLOROCATECHOL | DTXSID80193181 | I10220 | 1,2-Benzenediol, 3-chloro- | FT-0615293 | 3-Chloropyrocatechol | AKOS016009650 | 2-Hydroxy-3-chlorophenol | 3-Chloro-1,2-benzenediol | Q27103278 | 3-Chloro-benzene-1,

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

同義語

MFCD00143111 | 3-Chloro-1,2-benzenediol # | 3-CHLOROCATECHOL | DTXSID80193181 | I10220 | 1,2-Benzenediol, 3-chloro- | FT-0615293 | 3-Chloropyrocatechol | AKOS016009650 | 2-Hydroxy-3-chlorophenol | 3-Chloro-1,2-benzenediol | Q27103278 | 3-Chloro-benzene-1,

仕様と純度

≥98%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488182575

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182575

カノニカル・スマイル

C1=CC(=C(C(=C1)Cl)O)O

IUPAC Name

3-chlorobenzene-1,2-diol

InChIKey

GQKDZDYQXPOXEM-UHFFFAOYSA-N

INCHI

1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

異性体SMILES

C1=CC(=C(C(=C1)Cl)O)O

分子量

144.55

Beilstein

6(4)5613

Reaxy-Rn

1936442

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1936442&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenols
      • Subclass Benzenediols
        • Level5 Catechols
          • Level6 Chlorocatechols
            • Level7 3-chlorocatechols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Catechols - Chlorocatechols
• Direct Parent: 3-chlorocatechols
• Alternative Parents: O-chlorophenols M-chlorophenols Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-chlorocatechol - 3-halophenol - 2-halophenol - 2-chlorophenol - 3-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 3-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C3 of the benzene ring.
• External Descriptors: a chloroaromatic compound - a catechol

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

• 感度: Moisture sensitive.
• 沸点（°C）: 138°C/20mmHg(lit.)
• 融点（°C）: 49 °C
• 分子量: 144.550 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 143.998 Da
• Monoisotopic Mass: 143.998 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.100
• 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