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3-Cyano-5-nitrobenzotrifluoride - 97%, high purity , CAS No.20566-80-7

COA

Grade & Purity:

≥97%

Cas Number: 20566-80-7
Molecular Weight: 216.1
PubChem CID: 10727433
PubChem SID: 504765598

In stock

Item Number

C182646

Grouped product items
SKU	Size	Availability	Price
C182646-250mg	250mg	3	$9.90
C182646-1g	1g	3	$15.90
C182646-5g	5g	3	$52.90
C182646-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$171.90

Basic Description

Synonyms	3-Cyano-5-nitrobenzotrifluoride \| 20566-80-7 \| 3-Nitro-5-(trifluoromethyl)benzonitrile \| 3-nitro-5-trifluoromethylbenzonitrile \| MFCD03412207 \| Benzonitrile, 3-nitro-5-(trifluoromethyl)- \| SCHEMBL2480998 \| DTXSID10444032 \| CL8197 \| AKOS005063727 \| AC-4130 \| AM61837 \| DS-0846 \| SY0
Specifications & Purity	≥97%
Storage Temp	Room temperature
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	Nitrobenzenes Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Nitrobenzene - Benzonitrile - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Alkyl fluoride - Alkyl halide - Organonitrogen compound - Organofluoride - Organic salt - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organic cation - 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

Names and Identifiers

Pubchem Sid	504765598
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504765598
IUPAC Name	3-nitro-5-(trifluoromethyl)benzonitrile
INCHI	InChI=1S/C8H3F3N2O2/c9-8(10,11)6-1-5(4-12)2-7(3-6)13(14)15/h1-3H
InChIKey	FSQINZQIPFZWKX-UHFFFAOYSA-N
Smiles	C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C#N
Isomeric SMILES	C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C#N
Molecular Weight	216.1
Reaxy-Rn	4733842
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4733842&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.

4 results found

Lot Number	Certificate Type	Date	Item
D2015052	Certificate of Analysis	Feb 19, 2024	C182646
F2313198	Certificate of Analysis	Jul 05, 2023	C182646
F2313195	Certificate of Analysis	Jun 28, 2023	C182646
F2313196	Certificate of Analysis	Jun 27, 2023	C182646

Chemical and Physical Properties

Molecular Weight	216.120 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	216.015 Da
Monoisotopic Mass	216.015 Da
Topological Polar Surface Area	69.600 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	301.000
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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