GRADE & PURITY ≥95%

Synonyms

AKOS015964299 | SCHEMBL654510 | FT-0634828 | 4-CHLOROBENZALDEHYDEDIMETHYLACETAL9& | p-chlorobenzaldehyde dimethyl acetal | Benzene, 4-chloro-1-(dimethoxymethyl)- | LS-12487 | 4-Chlorobenzaldehyde dimethyl acetal, 98% | J-019396 | 1-Chloro-4-dimethoxymethy

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

Product Introduction

4-Chlorobenzaldehyde dimethyl acetal has been prepared from 4-chlorobenzaldehyde in the presence of cerium (lV) ammonium nitrate and characterized by 1H and 13C-NMR. 

Specifications

Synonyms

AKOS015964299 | SCHEMBL654510 | FT-0634828 | 4-CHLOROBENZALDEHYDEDIMETHYLACETAL9& | p-chlorobenzaldehyde dimethyl acetal | Benzene, 4-chloro-1-(dimethoxymethyl)- | LS-12487 | 4-Chlorobenzaldehyde dimethyl acetal, 98% | J-019396 | 1-Chloro-4-dimethoxymethy

Specifications & Purity

≥95%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488190071
• Canonical Smiles: COC(C1=CC=C(C=C1)Cl)OC
• IUPAC Name: 1-chloro-4-(dimethoxymethyl)benzene
• InChIKey: YRNBYTFFWMWTGG-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3
• Isomeric SMILES: COC(C1=CC=C(C=C1)Cl)OC
• Molecular Weight: 186.64
• Reaxy-Rn: 2328707
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2328707&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Chlorobenzenes Aryl chlorides Acetals Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

• Sensitivity: Light & Air Moisture sensitive
• Refractive Index: 1.508
• Boil Point(°C): 114-115 °C
• Molecular Weight: 186.630 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 186.045 Da
• Monoisotopic Mass: 186.045 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 118.000
• 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