Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Classe	Benzene and substituted derivatives
Subclass	Benzoyl derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoyl derivatives
Alternative Parents	Benzaldehydes Acetylides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoyl - Benzaldehyde - Aryl-aldehyde - Acetylide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
Descrizione	This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
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:

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3 results found

Lot Number	Certificate Type	Data	Oggetto
H2415221	Certificate of Analysis	Apr 12, 2024	E469667
H2415222	Certificate of Analysis	Apr 12, 2024	E469667
H2415223	Certificate of Analysis	Apr 12, 2024	E469667

Proprietà chimiche e fisiche

Sensibilità	Light & Heat & Moisture sensitive
Punto di fusione (°C)	75-80 °C
Peso molecolare	130.139 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	130.042 Da
Monoisotopic Mass	130.042 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	163.000
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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Recensioni

Pubchem Sid	528758362
Sorrisi canonici	C#CC1=CC=CC(=C1)C=O
IUPAC Name	3-ethynylbenzaldehyde
InChIKey	IGIUWNVGCVCNPV-UHFFFAOYSA-N
INCHI	1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
Isomeri SMILES	C#CC1=CC=CC(=C1)C=O
Peso molecolare	130.139
Reaxy-Rn	4243173
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4243173&ln=

3-Ethynylbenzaldehyde - ≥97% , CAS No.77123-56-9

Specifications