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3-Fluoro-4-methoxyphenylacetonitrile - 97%, high purity , CAS No.404-90-0

COA

Grade & Purity:

≥97%

Cas Number: 404-90-0
Molecular Weight: 165.17
MDL number: MFCD00040889
PubChem CID: 136251
PubChem SID: 504757058

In stock

Item Number

F303668

Grouped product items
SKU	Size	Availability	Price
F303668-1g	1g	3	$232.90
F303668-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$1,047.90
F303668-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,885.90
F303668-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$4,241.90

Basic Description

Synonyms	404-90-0 \| 3-Fluoro-4-methoxyphenylacetonitrile \| 3-Fluoro-4-methoxylphenylacetonitrile \| 3-Fluoro-4-methoxybenzyl cyanide \| 2-(3-fluoro-4-methoxyphenyl)acetonitrile \| 3-Fluoro-4-methoxybenzylcyanide \| MFCD00040889 \| (3-fluoro-4-methoxyphenyl)acetonitrile \| Benzeneaceton
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 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

Pubchem Sid	504757058
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504757058
IUPAC Name	2-(3-fluoro-4-methoxyphenyl)acetonitrile
INCHI	InChI=1S/C9H8FNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
InChIKey	OFCMGCZEFVKTAN-UHFFFAOYSA-N
Smiles	COC1=C(C=C(C=C1)CC#N)F
Isomeric SMILES	COC1=C(C=C(C=C1)CC#N)F
Molecular Weight	165.17
Reaxy-Rn	2833050
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2833050&ln=

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

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

Analytical Chart:

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3 results found

Lot Number	Certificate Type	Date	Item
I2128198	Certificate of Analysis	Jul 15, 2024	F303668
I2128199	Certificate of Analysis	Jul 15, 2024	F303668
I2128220	Certificate of Analysis	Jul 15, 2024	F303668

Chemical and Physical Properties

Refractive Index	1.501
Flash Point(°C)	117.5ºC
Boil Point(°C)	270.6ºC
Melt Point(°C)	46-48°C
Molecular Weight	165.160 g/mol
XLogP3	1.300
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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