Name: Methyl 3-(benzyloxy)-5-hydroxybenzoate - ≥98% , CAS No.54915-31-0
Brand: Aladdin Scientific
SKU: M193880
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzoic acid esters
Direct Parent	m-Hydroxybenzoic acid esters
Alternative Parents	Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	M-hydroxybenzoic acid ester - Phenoxy compound - Benzoyl - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy 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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	258.269 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	258.089 Da
Monoisotopic Mass	258.089 Da
Topological Polar Surface Area	55.800 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	286.000
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	COC(=O)C1=CC(=CC(=C1)OCC2=CC=CC=C2)O
IUPAC Name	methyl 3-hydroxy-5-phenylmethoxybenzoate
InChIKey	DDPIXQLSJXBHGF-UHFFFAOYSA-N
INCHI	1S/C15H14O4/c1-18-15(17)12-7-13(16)9-14(8-12)19-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
Isómeros SMILES	COC(=O)C1=CC(=CC(=C1)OCC2=CC=CC=C2)O
Peso molecular	258.27
Reaxy-Rn	2656376
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2656376&ln=

Methyl 3-(benzyloxy)-5-hydroxybenzoate - ≥98% , CAS No.54915-31-0

Specifications