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4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile - 95%, high purity , CAS No.1197377-47-1

COA

Grade & Purity:

≥95%

Cas Number: 1197377-47-1
Molecular Weight: 215.19
EC Number: ‘811-458-3
PubChem CID: 44512900

In stock

Item Number

A586555

Grouped product items
SKU	Size	Availability	Price
A586555-250mg	250mg	3	$32.90
A586555-1g	1g	3	$106.90
A586555-5g	5g	2	$477.90

Basic Description

Synonyms	DTXSID80659237 \| Benzonitrile, 4-(3-amino-1,2,4-triazin-6-yl)-2-fluoro- \| SCHEMBL1427158 \| MFCD24642894 \| JXQHTMHBDHVPDQ-UHFFFAOYSA-N \| SY285801 \| AKOS022173251 \| 1197377-47-1 \| SB73439 \| 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile \| A900849 \| AC-
Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C,Protected from light,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzonitriles

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzonitriles
Intermediate Tree Nodes	Not available
Direct Parent	Benzonitriles
Alternative Parents	Fluorobenzenes Aminotriazines Aryl fluorides 1,2,4-triazines Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzonitrile - Aminotriazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Triazine - 1,2,4-triazine - Heteroaromatic compound - Nitrile - Carbonitrile - Organoheterocyclic compound - Azacycle - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
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

IUPAC Name	4-(3-amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile
INCHI	InChI=1S/C10H6FN5/c11-8-3-6(1-2-7(8)4-12)9-5-14-10(13)16-15-9/h1-3,5H,(H2,13,14,16)
InChIKey	JXQHTMHBDHVPDQ-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1C2=CN=C(N=N2)N)F)C#N
Isomeric SMILES	C1=CC(=C(C=C1C2=CN=C(N=N2)N)F)C#N
Molecular Weight	215.19
Reaxy-Rn	19641514
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19641514&ln=

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

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Analytical Chart:

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3 results found

Lot Number	Certificate Type	Date	Item
H2307506	Certificate of Analysis	Jul 22, 2023	A586555
H2307517	Certificate of Analysis	Jul 22, 2023	A586555
H2307534	Certificate of Analysis	Jul 22, 2023	A586555

Chemical and Physical Properties

Molecular Weight	215.190 g/mol
XLogP3	0.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	215.061 Da
Monoisotopic Mass	215.061 Da
Topological Polar Surface Area	88.500 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	288.000
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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