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1-(3，4-dimethoxyphenyl)cyclobutane-1-carbonitrile - ≥90%, high purity , CAS No.147406-21-1

COA

Grade & Purity:

≥90%

Cas Number: 147406-21-1
Molecular Weight: 217.27
MDL number: MFCD10690051
PubChem CID: 20079695

In stock

Item Number

C769046

Grouped product items
SKU	Size	Availability	Price	Qty
C769046-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$671.90

Basic Description

Specifications & Purity	≥90%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Methoxybenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Dimethoxybenzenes
Alternative Parents	Phenoxy compounds Anisoles Alkyl aryl ethers Nitriles Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Ether - Carbonitrile - Nitrile - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
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

INCHI	InChI=1S/C13H15NO2/c1-15-11-5-4-10(8-12(11)16-2)13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKey	CNIUDDCUDAJTLE-UHFFFAOYSA-N
Smiles	COC1=C(C=C(C=C1)C2(CCC2)C#N)OC
Isomeric SMILES	COC1=C(C=C(C=C1)C2(CCC2)C#N)OC
Molecular Weight	217.27

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	217.260 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	217.11 Da
Monoisotopic Mass	217.11 Da
Topological Polar Surface Area	42.300 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	290.000
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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