2,6-Dichloro-4-(trifluoromethoxy)aniline - ≥98%(GC) , CAS No.99479-66-0

CAS: 99479-66-0 Cat. No.: D155251 Molecular Weight: 246.01 EC Number: 624-674-6

GRADE & PURITY ≥98%(GC)

Synonyms

2,6-Dichloro-4-(trifluoromethoxy)aniline, 96% | PS-7528 | InChI=1/C7H4Cl2F3NO/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2H,13H | 3,5-dichloro-4-amino trifluoromethoxybenzene | AM82808 | Benzenamine, 2,6-dichloro-4-(trifluoromethoxy)- | SCHEMBL342267 | AKOS01

Storage

Room temperature

Shipped In

Normal

Overview

2,6-Dichloro-4-(trifluoromethoxy)aniline is a nitrogen compound useful in organic synthesis.

Specifications

Synonyms

2, 6-Dichloro-4-(trifluoromethoxy)aniline, 96% | PS-7528 | InChI=1/C7H4Cl2F3NO/c8-4-1-3(14-7(10, 11)12)2-5(9)6(4)13/h1-2H, 13H | 3, 5-dichloro-4-amino trifluoromethoxybenzene | AM82808 | Benzenamine, 2, 6-dichloro-4-(trifluoromethoxy)- | SCHEMBL342267 | AKOS01

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504759871
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759871
• Canonical Smiles: C1=C(C=C(C(=C1Cl)N)Cl)OC(F)(F)F
• IUPAC Name: 2,6-dichloro-4-(trifluoromethoxy)aniline
• InChIKey: FKISQWQHZULEEG-UHFFFAOYSA-N
• INCHI: 1S/C7H4Cl2F3NO/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
• Isomeric SMILES: C1=C(C=C(C(=C1Cl)N)Cl)OC(F)(F)F
• WGK Germany: 3
• Molecular Weight: 246.01
• Reaxy-Rn: 10342821
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10342821&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: Phenoxy compounds Phenol ethers Aniline and substituted anilines Aryl chlorides Trihalomethanes Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Aniline or substituted anilines - Aryl chloride - Aryl halide - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Primary amine - Halomethane - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - 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

Chemical and Physical Properties

• Flash Point(°F): 230 °F
• Flash Point(°C): >110°C
• Melt Point(°C): 30.0to34.0℃
• Molecular Weight: 246.010 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 244.962 Da
• Monoisotopic Mass: 244.962 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 190.000
• 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