3-Benzyloxy-4-methoxybenzaldehyde - ≥97%(GC) , CAS No.6346-05-0

CAS: 6346-05-0 Cat. No.: B134519 Molecular Weight: 242.27 Beilstein Registry Number: 8(4)1768 EC Number: 228-752-7

GRADE & PURITY ≥97%(GC)

Synonyms

CBMicro_005957 | NSC 196547 | NSC 43750 | 4-methoxy-3-phenylmethoxybenzaldehyde | 4-methoxy-3-phenylmethoxy-benzaldehyde | Benzaldehyde, 4-methoxy-3-(phenylmethoxy)- | STK401495 | 3-benzyloxy-4methoxybenzaldehyde | 3-Benzyloxy-4-methoxybenzaldehyde | 3-be

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-Benzyloxy-4-methoxybenzaldehyde was used in the synthesis of (+)-9-benzyloxy-α-dihydrotetrabenazine. It was also used in total synthesis of (-)-galipeine.

Specifications

Synonyms

CBMicro_005957 | NSC 196547 | NSC 43750 | 4-methoxy-3-phenylmethoxybenzaldehyde | 4-methoxy-3-phenylmethoxy-benzaldehyde | Benzaldehyde, 4-methoxy-3-(phenylmethoxy)- | STK401495 | 3-benzyloxy-4methoxybenzaldehyde | 3-Benzyloxy-4-methoxybenzaldehyde | 3-be

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488185896
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185896
• Canonical Smiles: COC1=C(C=C(C=C1)C=O)OCC2=CC=CC=C2
• IUPAC Name: 4-methoxy-3-phenylmethoxybenzaldehyde
• InChIKey: VQVQZFHUXRSRBZ-UHFFFAOYSA-N
• INCHI: 1S/C15H14O3/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)C=O)OCC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 242.27
• Beilstein: 8(4)1768
• Reaxy-Rn: 794627
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=794627&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Benzaldehyde - Anisole - Aryl-aldehyde - Alkyl aryl ether - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: 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

Data sources

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

Chemical and Physical Properties

• Solubility: Soluble in Dichloromethane, Ethyl Acetate and Methanol.
• Sensitivity: Air Sensitive
• Boil Point(°C): 120 °C/5 mmHg
• Melt Point(°C): 63 °C
• Molecular Weight: 242.270 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 242.094 Da
• Monoisotopic Mass: 242.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 248.000
• 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