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3-(3-Methoxy-phenyl)-3-oxo-propionitrile - 98%, high purity , CAS No.21667-60-7

COA

Grade & Purity:

≥98%

Cas Number: 21667-60-7
Molecular Weight: 175.2
PubChem CID: 584716

In stock

Item Number

M182824

Grouped product items
SKU	Size	Availability	Price
M182824-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$24.90
M182824-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$72.90
M182824-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$327.90
M182824-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,179.90

Basic Description

Synonyms	3-(3-Methoxyphenyl)-3-oxopropanenitrile \| 21667-60-7 \| 3-Methoxybenzoylacetonitrile \| 3-(3-METHOXY-PHENYL)-3-OXO-PROPIONITRILE \| 3-methoxybenzoyl acetonitrile \| Oprea1_700986 \| ?3-Methoxybenzoylacetonitrile \| SCHEMBL139190 \| DTXSID60342817 \| HMS1760M15 \| AB1486 \| MFCD01566517 \|
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Nitrile - Carbonitrile - Ether - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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	3-(3-methoxyphenyl)-3-oxopropanenitrile
INCHI	InChI=1S/C10H9NO2/c1-13-9-4-2-3-8(7-9)10(12)5-6-11/h2-4,7H,5H2,1H3
InChIKey	HWXOHKGATNULJP-UHFFFAOYSA-N
Smiles	COC1=CC=CC(=C1)C(=O)CC#N
Isomeric SMILES	COC1=CC=CC(=C1)C(=O)CC#N
Molecular Weight	175.2
Reaxy-Rn	2415560
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2415560&ln=

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Lot Number	Certificate Type	Date	Item
H2412185	Certificate of Analysis	May 22, 2024	M182824

Chemical and Physical Properties

Molecular Weight	175.180 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	175.063 Da
Monoisotopic Mass	175.063 Da
Topological Polar Surface Area	50.100 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	228.000
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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