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2-(5-fluoro-2-nitrophenyl)acetonitrile - 97%, high purity , CAS No.3456-75-5

COA

Grade & Purity:

≥97%

Cas Number: 3456-75-5
Molecular Weight: 180.14
EC Number: 642-621-5
PubChem CID: 18945

In stock

Item Number

A635889

Grouped product items
SKU	Size	Availability	Price
A635889-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$48.90
A635889-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$240.90
A635889-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$479.90

Basic Description

Synonyms	BP-13097 \| YETOJTGGLXHUCS-UHFFFAOYSA-N \| FT-0634865 \| SCHEMBL10687053 \| CL8965 \| AKOS005257707 \| BBL101303 \| Benzeneacetonitrile, 5-fluoro-2-nitro- \| BRN 2617246 \| ACETONITRILE, 2-(5-FLUORO-2-NITROPHENYL)- \| Acetonitrile, (5-fluoro-2-nitrophenyl)- \| 2-(5-
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzenes
Alternative Parents	Benzyl cyanides Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyl-cyanide - Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carbonitrile - Nitrile - Organic oxoazanium - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
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	2-(5-fluoro-2-nitrophenyl)acetonitrile
INCHI	InChI=1S/C8H5FN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2
InChIKey	YETOJTGGLXHUCS-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1F)CC#N)[N+](=O)[O-]
Isomeric SMILES	C1=CC(=C(C=C1F)CC#N)[N+](=O)[O-]
Alternate CAS	3456-75-5
PubChem CID	18945
Molecular Weight	180.14

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	180.140 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	180.034 Da
Monoisotopic Mass	180.034 Da
Topological Polar Surface Area	69.600 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	242.000
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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