1,3-Bis(trifluoromethyl)-5-bromobenzene - ≥97% , CAS No.328-70-1

CAS: 328-70-1 Cat. No.: B113669 Molecular Weight: 293 Beilstein Registry Number: 2123669 EC Number: 206-334-5

GRADE & PURITY ≥97%

Synonyms

EN300-210281 | 1,3-Bis(trifluoromethyl)-5-bromobenzene | PB11577 | 3,5-B is(trifluoromethyl)bromobenzene | AKOS005257715 | 3,5-bis(trifluoromethy)bromobenzene | NSC88284 | NSC-88284 | 3,5-bis(trifluoromethyl)bromo benzene | AM61477 | 3,5-di(trifluoromethy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-210281 | 1, 3-Bis(trifluoromethyl)-5-bromobenzene | PB11577 | 3, 5-B is(trifluoromethyl)bromobenzene | AKOS005257715 | 3, 5-bis(trifluoromethy)bromobenzene | NSC88284 | NSC-88284 | 3, 5-bis(trifluoromethyl)bromo benzene | AM61477 | 3, 5-di(trifluoromethy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488183960
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183960
• Canonical Smiles: C1=C(C=C(C=C1C(F)(F)F)Br)C(F)(F)F
• IUPAC Name: 1-bromo-3,5-bis(trifluoromethyl)benzene
• InChIKey: CSVCVIHEBDJTCJ-UHFFFAOYSA-N
• INCHI: 1S/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
• Isomeric SMILES: C1=C(C=C(C=C1C(F)(F)F)Br)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 293
• Beilstein: 2123669
• Reaxy-Rn: 2123669
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2123669&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: Bromobenzenes Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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

• Solubility: Immiscible with water.
• Refractive Index: 1.426-1.428
• Flash Point(°F): 233.6 °F
• Flash Point(°C): 112 °C
• Boil Point(°C): 154°C
• Melt Point(°C): -16°C
• Molecular Weight: 293.000 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 291.932 Da
• Monoisotopic Mass: 291.932 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 198.000
• 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