Skip to the beginning of the images gallery

2-(Trifluoromethoxy)benzonitrile - >98.0%(GC), high purity , CAS No.63968-85-4

COA

Grade & Purity:

≥98%(GC)

Cas Number: 63968-85-4
Molecular Weight: 187.12
MDL number: MFCD00042409
PubChem CID: 2777232
PubChem SID: 488193732

In stock

Item Number

T162188

Grouped product items
SKU	Size	Availability	Price
T162188-1g	1g	5	$33.90
T162188-5g	5g	3	$129.90
T162188-25g	25g	3	$581.90
T162188-100g	100g	2	$2,093.90

View related series

Element classified compounds (2014) Trifluoromethoxy compound (76)

Basic Description

Synonyms	DTXSID70213807 \| SCHEMBL103547 \| UNII-ZTZ6VCH4SH \| 2-trifluoromethoxybenzonitrile \| T2371 \| O10541 \| SY005020 \| ACNBBQGAWMHXLA-UHFFFAOYSA- \| EN300-113071 \| EINECS 264-584-0 \| o-(Trifluoromethoxy)benzonitrile \| DS-1104 \| AC-3194 \| AKOS005255045 \| o-trifluo
Specifications & Purity	≥98%(GC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenol ethers

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol ethers
Alternative Parents	Phenoxy compounds Benzonitriles Trihalomethanes Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Benzonitrile - Phenol ether - Monocyclic benzene moiety - Trihalomethane - Carbonitrile - Nitrile - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Halomethane - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
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

Names and Identifiers

Pubchem Sid	488193732
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488193732
IUPAC Name	2-(trifluoromethoxy)benzonitrile
INCHI	InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
InChIKey	ACNBBQGAWMHXLA-UHFFFAOYSA-N
Smiles	C1=CC=C(C(=C1)C#N)OC(F)(F)F
Isomeric SMILES	C1=CC=C(C(=C1)C#N)OC(F)(F)F
PubChem CID	2777232
Molecular Weight	187.12
Reaxy-Rn	8762336

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.

1 results found

Lot Number	Certificate Type	Date	Item
D2028044	Certificate of Analysis	Feb 26, 2024	T162188

Chemical and Physical Properties

Refractive Index	1.45
Boil Point(°C)	62°C/8mmHg(lit.)
Molecular Weight	187.120 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	187.024 Da
Monoisotopic Mass	187.024 Da
Topological Polar Surface Area	33.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	217.000
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

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration