4-Chlorocatechol - ≥98%(GC) , CAS No.2138-22-9

CAS: 2138-22-9 Cat. No.: C153242 Formule: C₆H₅ClO₂ Poids moléculaire: 144.55 Beilstein Registry Number: 6(3)4249 Numéro CE: 218-381-9

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0618259 | Pyrocatechol, 4-chloro- | 3,4-Dihydroxychlorobenzene | PD157484 | 4-Chloro catechol | 4-Chloropyrocatechol | 4-Chloro-Pyrocatechol | I01EXU3P3J | EN300-114668 | AKOS015889818 | UNII-I01EXU3P3J | 4-Chlorocatechol | CAA13822 | 1,2-Benzenediol,

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

FT-0618259 | Pyrocatechol, 4-chloro- | 3,4-Dihydroxychlorobenzene | PD157484 | 4-Chloro catechol | 4-Chloropyrocatechol | 4-Chloro-Pyrocatechol | I01EXU3P3J | EN300-114668 | AKOS015889818 | UNII-I01EXU3P3J | 4-Chlorocatechol | CAA13822 | 1,2-Benzenediol,

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

• Pubchem Sid: 488182255
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182255
• Sourires canoniques: C1=CC(=C(C=C1Cl)O)O
• IUPAC Name: 4-chlorobenzene-1,2-diol
• InChIKey: WWOBYPKUYODHDG-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
• Isomères SMILES: C1=CC(=C(C=C1Cl)O)O
• WGK Allemagne: 3
• RTECS: UX1490000
• Poids moléculaire: 144.55
• Beilstein: 6(3)4249
• Reaxy-Rn: 1907691
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907691&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Benzenediols
        • Level5 Catechols
          • Level6 Chlorocatechols
            • Level7 4-chlorocatechols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Catechols - Chlorocatechols
• Direct Parent: 4-chlorocatechols
• Alternative Parents: P-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: 4-chlorocatechol - 4-halophenol - 3-halophenol - 3-chlorophenol - 4-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C4 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

Propriétés chimiques et physiques

• Sensibilité: Air sensitive
• Point d'ébullition (°C): 140 °C/10.5 mmHg
• Point de fusion (°C): 88 °C
• Poids moléculaire: 144.550 g/mol
• XLogP3: 2.300
• 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

Références

1. Min Zhao, Ting Li, Yizhan Zhang, Jiaming Gan, Yiting Zhao, Xin Yu, Lei Wang.  (2023)  Kinetic modeling and mechanisms of parahalogenated phenols degradation by UV222/H2O2.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2023.140255]

2. Ran Wang, Chong Li, Jianxiang Wu, Wei Du, Tao Jiang, Yizhou Yang, Xuejing Yang, Ming Gong.  (2023)  Coordination-Promoted Bio-Catechol Electro-Reforming toward Sustainable Polymer Production.  Journal of the American Chemical Society,      [PMID:37503928] [10.1021/jacs.3c05120]