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3-Amino-4-fluorobenzonitrile - 98%, high purity , CAS No.859855-53-1

COA

Grade & Purity:

≥98%

Cas Number: 859855-53-1
Molecular Weight: 136.13
MDL number: MFCD07787428
PubChem CID: 15251694
PubChem SID: 488198848

In stock

Item Number

A124017

Grouped product items
SKU	Size	Availability	Price
A124017-1g	1g	5	$92.90
A124017-5g	5g	4	$417.90
A124017-25g	25g	3	$1,879.90
A124017-100g	100g	1	$6,766.90

Basic Description

Synonyms	3-Amino-4-fluorobenzonitrile \| 859855-53-1 \| MFCD07787428 \| 3-Amino-4-fluoro-benzonitrile \| Boc-Tyr(Me)-OHDCHA \| SCHEMBL568906 \| 3-Amino-4-fluoro benzonitrile \| DTXSID10570481 \| BHMZMZOMQYFFQL-UHFFFAOYSA-N \| BBL100282 \| CL8179 \| STL553849 \| AKOS005257292 \| AC-2315 \| CS-W017764 \| PS-91
Specifications & Purity	≥98%
Shipped In	Normal

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	Aniline and substituted anilines Fluorobenzenes Aryl fluorides Nitriles Primary amines Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzonitrile - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Amine - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic 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

Pubchem Sid	488198848
IUPAC Name	3-amino-4-fluorobenzonitrile
INCHI	InChI=1S/C7H5FN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
InChIKey	BHMZMZOMQYFFQL-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1C#N)N)F
Isomeric SMILES	C1=CC(=C(C=C1C#N)N)F
Molecular Weight	136.13
Reaxy-Rn	15035051
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15035051&ln=

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

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

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
C2321787	Certificate of Analysis	Jan 11, 2023	A124017
C2321798	Certificate of Analysis	Jan 11, 2023	A124017
C2321836	Certificate of Analysis	Jan 11, 2023	A124017
C2321850	Certificate of Analysis	Jan 11, 2023	A124017
C2321110	Certificate of Analysis	Jan 11, 2023	A124017
C2321849	Certificate of Analysis	Jan 11, 2023	A124017
C2321568	Certificate of Analysis	Jan 11, 2023	A124017
C2321553	Certificate of Analysis	Jan 11, 2023	A124017

Chemical and Physical Properties

Molecular Weight	136.130 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	136.044 Da
Monoisotopic Mass	136.044 Da
Topological Polar Surface Area	49.800 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	160.000
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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