Name: 2-Methoxy-4-methylbenzonitrile - ≥95% , CAS No.53078-69-6
SKU: M185014
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Classe	Benzene and substituted derivatives
Subclass	Benzonitriles
Intermediate Tree Nodes	Not available
Direct Parent	Benzonitriles
Alternative Parents	Phenoxy compounds Methoxybenzenes Anisoles Toluenes Alkyl aryl ethers Nitriles Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Toluene - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound
Descrizione	This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
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

Struttura 3D

Certificati (CoA, COO, BSE/TSE e tabella di analisi)

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

Analytical Chart:

Proprietà chimiche e fisiche

Peso molecolare	147.170 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	147.068 Da
Monoisotopic Mass	147.068 Da
Topological Polar Surface Area	33.000 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	170.000
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

Calcolatori di soluzioni

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Recensioni

Sorrisi canonici	CC1=CC(=C(C=C1)C#N)OC
IUPAC Name	2-methoxy-4-methylbenzonitrile
InChIKey	AFCQKLCTKJQOFR-UHFFFAOYSA-N
INCHI	1S/C9H9NO/c1-7-3-4-8(6-10)9(5-7)11-2/h3-5H,1-2H3
Isomeri SMILES	CC1=CC(=C(C=C1)C#N)OC
Peso molecolare	147.2
Reaxy-Rn	2964170
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2964170&ln=

2-Methoxy-4-methylbenzonitrile - ≥95% , CAS No.53078-69-6

Specifications