Benzaldehyde dimethyl acetal - ≥98% , CAS No.1125-88-8

CAS: 1125-88-8 Cat. No.: B107016 Molecular Weight: 152.19 Beilstein Registry Number: 2044501 EC Number: 214-413-0

GRADE & PURITY ≥98%

Synonyms

W6T83K35CA | 4-07-00-00513 (Beilstein Handbook Reference) | PHENYLDIMETHOXYMETHANE | .alpha.,.alpha.-Dimethoxytoluene | Benzaldehyde dimethyl acetal, purum, >=98.0% (GC) | FEMA No. 2128 | FT-0606129 | Dimethoxyphenylmethane | EN300-20477 | Benzene, dimeth

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

The abstraction of α-hydrogen atoms from benzaldehyde dimethyl acetal by active bromine at 80°C has been investigated.
Benzaldehyde dimethyl acetal used as an effective reagent for the construction of selenocarbonyl compounds.

Specifications

Synonyms

W6T83K35CA | 4-07-00-00513 (Beilstein Handbook Reference) | PHENYLDIMETHOXYMETHANE | .alpha., .alpha.-Dimethoxytoluene | Benzaldehyde dimethyl acetal, purum, >=98.0% (GC) | FEMA No. 2128 | FT-0606129 | Dimethoxyphenylmethane | EN300-20477 | Benzene, dimeth

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183570
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183570
• Canonical Smiles: COC(C1=CC=CC=C1)OC
• IUPAC Name: dimethoxymethylbenzene
• InChIKey: HEVMDQBCAHEHDY-UHFFFAOYSA-N
• INCHI: 1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
• Isomeric SMILES: COC(C1=CC=CC=C1)OC
• WGK Germany: 3
• RTECS: CU5774000
• Molecular Weight: 152.19
• Beilstein: 2044501
• Reaxy-Rn: 2044501
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044501&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: Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen 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

• Solubility: Insoluble in water. Soluble in alcohol.
• Sensitivity: Air & Moisture sensitive.
• Refractive Index: 1.492-1.494
• Flash Point(°F): 156.2 °F
• Flash Point(°C): 69 °C
• Boil Point(°C): 207°C
• Molecular Weight: 152.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 152.084 Da
• Monoisotopic Mass: 152.084 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 93.700
• 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

References

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