5-Amino-2,4-dichlorophenol - ≥97% , CAS No.39489-79-7

CAS: 39489-79-7 Cat. No.: A170104 Molecular Weight: 178.02 EC Number: 625-241-4

GRADE & PURITY ≥97%

Synonyms

5-Amino-2,4-dichlorophenol | 5-amino-2,4-dichloro-phenol | EN300-243491 | FT-0639546 | J-516674 | 2,4-Dichloro-5-hydroxyaniline | Z1255465346 | QPHMVRPABQUYGN-UHFFFAOYSA-N | SB37005 | NSC 523913 | NSC523913 | NSC-523913 | 5-amino -2,4-dichlorobenzenol | 5

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Amino-2, 4-dichlorophenol | 5-amino-2, 4-dichloro-phenol | EN300-243491 | FT-0639546 | J-516674 | 2, 4-Dichloro-5-hydroxyaniline | Z1255465346 | QPHMVRPABQUYGN-UHFFFAOYSA-N | SB37005 | NSC 523913 | NSC523913 | NSC-523913 | 5-amino -2, 4-dichlorobenzenol | 5

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187268
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187268
• Canonical Smiles: C1=C(C(=CC(=C1O)Cl)Cl)N
• IUPAC Name: 5-amino-2,4-dichlorophenol
• InChIKey: QPHMVRPABQUYGN-UHFFFAOYSA-N
• INCHI: 1S/C6H5Cl2NO/c7-3-1-4(8)6(10)2-5(3)9/h1-2,10H,9H2
• Isomeric SMILES: C1=C(C(=CC(=C1O)Cl)Cl)N
• WGK Germany: 3
• Molecular Weight: 178.02
• Reaxy-Rn: 2717129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2717129&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: m-Aminophenols P-chlorophenols O-chlorophenols Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - 1,3-dichlorobenzene - 4-halophenol - 2-halophenol - 2-chlorophenol - 4-chlorophenol - Aniline or substituted anilines - M-aminophenol - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl chloride - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 178.010 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 176.975 Da
• Monoisotopic Mass: 176.975 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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