2,6-Dibromo-4-(trifluoromethoxy)aniline - ≥98% , CAS No.88149-49-9

CAS: 88149-49-9 Cat. No.: D121023 Molecular Weight: 334.92 EC Number: 618-118-1

GRADE & PURITY ≥98%

Synonyms

SCHEMBL968221 | 3,5-Dibromo-4-Amino Trifluoromethoxy Benzene | AM20060909 | EQF477YZ64 | SY016225 | 3,5-dibromo-4-aminotrifluoromethoxybenzene | 3,5-Dibromo-4-amino(trifluoromethoxy)benzene | D3038 | C7H4Br2F3NO | DTXSID10371612 | Benzenamine, 2,6-dibromo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL968221 | 3, 5-Dibromo-4-Amino Trifluoromethoxy Benzene | AM20060909 | EQF477YZ64 | SY016225 | 3, 5-dibromo-4-aminotrifluoromethoxybenzene | 3, 5-Dibromo-4-amino(trifluoromethoxy)benzene | D3038 | C7H4Br2F3NO | DTXSID10371612 | Benzenamine, 2, 6-dibromo

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761332
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761332
• Canonical Smiles: C1=C(C=C(C(=C1Br)N)Br)OC(F)(F)F
• IUPAC Name: 2,6-dibromo-4-(trifluoromethoxy)aniline
• InChIKey: JBSWOEGXMADXOU-UHFFFAOYSA-N
• INCHI: 1S/C7H4Br2F3NO/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(=C1Br)N)Br)OC(F)(F)F
• Molecular Weight: 334.92
• Reaxy-Rn: 15709940
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15709940&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds 2-bromoanilines Bromobenzenes Aryl bromides Trihalomethanes Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Aniline or substituted anilines - 2-bromoaniline - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Trihalomethane - Alkyl fluoride - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Halomethane - 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

• Melt Point(°C): 70-74°C
• Molecular Weight: 334.920 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 334.859 Da
• Monoisotopic Mass: 332.861 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