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

CAS: 113170-72-2 Cat. No.: B165998 Peso molecular: 255.04 Número EC: 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

Sinónimos

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-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488191301
• Sonrisas canónicas: 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
• Isómeros SMILES: C1=C(C=C(C(=C1N)N)Br)C(F)(F)F
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 61-65°C
• Peso molecular: 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