4-Bromo-3-trifluoromethoxy-phenylamine - ≥98% , CAS No.116369-25-6

CAS: 116369-25-6 Cat. No.: B166173 Molecular Weight: 256.02 EC Number: 808-872-1

GRADE & PURITY ≥98%

Synonyms

MFCD11506046 | 4-Bromo-3-(trifluoromethoxy)phenylamine | A928674 | 4-Bromo-3-trifluoromethoxy-phenylamine | 4-Bromo-3-trifluoromethoxy-phenylamine, AldrichCPR | J-514757 | DTXSID70556327 | PS-7405 | SB30955 | 4-bromo-3-[(trifluoromethyl)oxy]aniline | AKOS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD11506046 | 4-Bromo-3-(trifluoromethoxy)phenylamine | A928674 | 4-Bromo-3-trifluoromethoxy-phenylamine | 4-Bromo-3-trifluoromethoxy-phenylamine, AldrichCPR | J-514757 | DTXSID70556327 | PS-7405 | SB30955 | 4-bromo-3-[(trifluoromethyl)oxy]aniline | AKOS

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198599
• Canonical Smiles: C1=CC(=C(C=C1N)OC(F)(F)F)Br
• IUPAC Name: 4-bromo-3-(trifluoromethoxy)aniline
• InChIKey: LFTJNGSZCSGBFU-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrF3NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3H,12H2
• Isomeric SMILES: C1=CC(=C(C=C1N)OC(F)(F)F)Br
• UN Number: 2810
• Packing Group: III
• Molecular Weight: 256.02
• Reaxy-Rn: 14338138
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14338138&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 Aniline and substituted anilines Bromobenzenes Aryl bromides Trihalomethanes Primary amines Organooxygen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Trihalomethane - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Primary amine - Halomethane - Hydrocarbon derivative - 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

• Molecular Weight: 256.019 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 254.951 Da
• Monoisotopic Mass: 254.951 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• 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