2-Amino-5-bromobenzotrifluoride - ≥97%(GC) , CAS No.445-02-3

CAS: 445-02-3 Cat. No.: A151634 Molecular Weight: 240.02 EC Number: 207-150-8

GRADE & PURITY ≥97%(GC)

Synonyms

2-Amino-5-bromotrifluorobenzene | NSC 88311 | NSC88311 | NSC-88311 | 4-bromo-2-trifluoroaniline | 4-bromo-2-trifluoromethylphenylamine | 4-Bromo-2-trifluoromethyl-phenylamine | BB 0245946 | EN300-45196 | MFCD00064393 | A1056 | 2-Amino-5-Bromo benzotrifluo

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Bromo-2-(trifluoromethyl)aniline has been used in the preparation of 2,5-dibromo-(trifluoromethyl)benzene and 5-bromo-2-iodo-(trifluoromethyl)benzene.

Specifications

Synonyms

2-Amino-5-bromotrifluorobenzene | NSC 88311 | NSC88311 | NSC-88311 | 4-bromo-2-trifluoroaniline | 4-bromo-2-trifluoromethylphenylamine | 4-Bromo-2-trifluoromethyl-phenylamine | BB 0245946 | EN300-45196 | MFCD00064393 | A1056 | 2-Amino-5-Bromo benzotrifluo

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488184046
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184046
• Canonical Smiles: C1=CC(=C(C=C1Br)C(F)(F)F)N
• IUPAC Name: 4-bromo-2-(trifluoromethyl)aniline
• InChIKey: PHXGKHTWEOPCEW-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
• Isomeric SMILES: C1=CC(=C(C=C1Br)C(F)(F)F)N
• WGK Germany: 3
• Molecular Weight: 240.02
• Reaxy-Rn: 2211504
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2211504&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Aniline and substituted anilines Bromobenzenes Aryl bromides Primary amines Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Amine - Primary amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.532
• Flash Point(°F): 224.6 °F
• Flash Point(°C): 107°C
• Boil Point(°C): 84-86 °C/5 mmHg (lit.)
• Molecular Weight: 240.020 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 238.956 Da
• Monoisotopic Mass: 238.956 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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