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

CAS: 2138-22-9 Cat. No.: C153242 Molecular Weight: 144.55 Beilstein Registry Number: 6(3)4249 EC Number: 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

Argon charged,Room temperature

Shipped In

Normal

Specifications

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,

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182255
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182255
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=C(C=C1Cl)O)O
• WGK Germany: 3
• RTECS: UX1490000
• Molecular Weight: 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
    • Class Phenols
      • Subclass Benzenediols
        • Level5 Catechols
          • Level6 Chlorocatechols
            • Level7 4-chlorocatechols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Boil Point(°C): 140 °C/10.5 mmHg
• Melt Point(°C): 88 °C
• Molecular Weight: 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

References

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]