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2-(5-Fluoro-2-methoxyphenyl)acetonitrile - ≥98%, high purity , CAS No.501008-41-9

COA

Grade & Purity:

≥98%

Cas Number: 501008-41-9
Molecular Weight: 165.16
PubChem CID: 302685

In stock

Item Number

A697288

Grouped product items
SKU	Size	Availability	Price
A697288-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$55.90
A697288-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$178.90
A697288-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$671.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzyl cyanides
Intermediate Tree Nodes	Not available
Direct Parent	Benzyl cyanides
Alternative Parents	Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyl-cyanide - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Fluorobenzene - Alkyl aryl ether - Halobenzene - Aryl fluoride - Aryl halide - Nitrile - Carbonitrile - Ether - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl 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-methoxyphenyl)acetonitrile
INCHI	InChI=1S/C9H8FNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4H2,1H3
InChIKey	BHJFTJPFOVONOM-UHFFFAOYSA-N
Smiles	COC1=C(C=C(C=C1)F)CC#N
Isomeric SMILES	COC1=C(C=C(C=C1)F)CC#N
PubChem CID	302685
Molecular Weight	165.16

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	53-56
Molecular Weight	165.160 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	165.059 Da
Monoisotopic Mass	165.059 Da
Topological Polar Surface Area	33.000 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	186.000
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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