Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Trifluoromethylbenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Trifluoromethylbenzenes
Alternative Parents	Benzonitriles Bromobenzenes Aryl bromides Nitriles Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Benzonitrile - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carbonitrile - Nitrile - Alkyl halide - Alkyl fluoride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organohalogen compound - Organobromide - 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
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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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1 results found

Lot Number	Certificate Type	Date	Item
H2415110	Certificate of Analysis	Apr 22, 2024	B184000

Chemical and Physical Properties

Molecular Weight	250.010 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	248.94 Da
Monoisotopic Mass	248.94 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	229.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1=CC(=C(C=C1C(F)(F)F)Br)C#N
IUPAC Name	2-bromo-4-(trifluoromethyl)benzonitrile
InChIKey	YQDJZASWOJHHGY-UHFFFAOYSA-N
INCHI	1S/C8H3BrF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
Isomeric SMILES	C1=CC(=C(C=C1C(F)(F)F)Br)C#N
Molecular Weight	250
Reaxy-Rn	4181778
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4181778&ln=

2-Bromo-4-(trifluoromethyl)benzonitrile - ≥98% , CAS No.35764-15-9

Specifications