3-Bromo-4,5-diaminobenzotrifluoride - ≥97% , CAS No.113170-72-2

CAS: 113170-72-2 Cat. No.: B165998 Molecular Weight: 255.04 EC Number: 625-719-2

GRADE & PURITY ≥97%

Synonyms

MFCD00042484 | PS-7411 | 3-Bromo-5-trifluoromethyl-1,2-phenylenediamine | W-204807 | 3-Bromo-4,5-diaminobenzotrifluoride | Q27466879 | 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine | 1,2-diamino-3-bromo-5-(trifluoromethyl)benzene | AMY8629 | 1,2-Diamino-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD00042484 | PS-7411 | 3-Bromo-5-trifluoromethyl-1, 2-phenylenediamine | W-204807 | 3-Bromo-4, 5-diaminobenzotrifluoride | Q27466879 | 3-bromo-5-(trifluoromethyl)benzene-1, 2-diamine | 1, 2-diamino-3-bromo-5-(trifluoromethyl)benzene | AMY8629 | 1, 2-Diamino-

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191301
• Canonical Smiles: C1=C(C=C(C(=C1N)N)Br)C(F)(F)F
• IUPAC Name: 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine
• InChIKey: OVGAPUVMLZWQQF-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
• Isomeric SMILES: C1=C(C=C(C(=C1N)N)Br)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 255.04
• Reaxy-Rn: 4744599
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4744599&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: 2-bromoanilines Bromobenzenes Aryl bromides Primary amines Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - 2-bromoaniline - 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

• Melt Point(°C): 61-65°C
• Molecular Weight: 255.030 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 253.967 Da
• Monoisotopic Mass: 253.967 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 185.000
• 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