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3,5-Bis(trifluoromethyl)benzonitrile - 98%, high purity , CAS No.27126-93-8

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3,5-Bis(trifluoromethyl)benzonitrile - 98%, high purity , CAS No.27126-93-8

COA

Grade & Purity:

≥98%

Cas Number: 27126-93-8
Molecular Weight: 239.12
Beilstein Registry Number: 3552650
EC Number: 248-240-7
MDL number: MFCD00000379
PubChem CID: 96746
PubChem SID: 488187017

In stock

Item Number

B120157

Grouped product items
SKU	Size	Availability	Price
B120157-1g	1g	5	$15.90
B120157-5g	5g	4	$57.90
B120157-25g	25g	4	$222.90
B120157-100g	100g	3	$800.90
B120157-500g	500g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$3,601.90

View related series

Non heterocyclic fluorine-containing block (1408) Synthetic block (741)

Basic Description

Synonyms	3-FLUOROBENZALBROMIDE \| JNJ26854165 \| Bis(3,5-trifluoromethyl)benzonitrile \| NSC88316 \| NSC-88316 \| CZKHHAOIHXHOSR-UHFFFAOYSA- \| FT-0614457 \| 3,5-Bis(trifluoromethyl)benzonitrile \| 3,5-bis-(Trifluoromethyl)benzonitrile \| 3,5-bis(trifluoromethyl)-benzonitr
Specifications & Purity	≥98%
Shipped In	Normal

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	Benzonitriles Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - 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
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

Associated Targets(Human)

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K4 Tchem Dual specificity mitogen-activated protein kinase kinase 4 (1051 Activities)

Discover Target: MAP2K4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)

Discover Target: RPS6KA3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488187017
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488187017
IUPAC Name	3,5-bis(trifluoromethyl)benzonitrile
INCHI	InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
InChIKey	CZKHHAOIHXHOSR-UHFFFAOYSA-N
Smiles	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C#N
Isomeric SMILES	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C#N
Molecular Weight	239.12
Beilstein	3552650
Reaxy-Rn	3552650
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3552650&ln=

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

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot Number	Certificate Type	Date	Item
G2502560	Certificate of Analysis	Jul 14, 2025	B120157
A2514291	Certificate of Analysis	Jun 17, 2024	B120157
A2514292	Certificate of Analysis	Jun 17, 2024	B120157
D1527001	Certificate of Analysis	Dec 14, 2022	B120157
E2325249	Certificate of Analysis	Dec 14, 2022	B120157
C2313549	Certificate of Analysis	Dec 11, 2021	B120157

Chemical and Physical Properties

Refractive Index	1.4175
Flash Point(°F)	72°C(161°F)
Flash Point(°C)	72°C(161°F)
Boil Point(°C)	154-156°C
Melt Point(°C)	21°C
Molecular Weight	239.120 g/mol
XLogP3	4.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	239.017 Da
Monoisotopic Mass	239.017 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	273.000
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

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