3,4-Diacetoxybenzaldehyde - ≥98%(GC) , CAS No.67727-64-4

CAS: 67727-64-4 Cat. No.: D154246 Summenformel: C₁₁H₁₀O₅ Molekulargewicht: 222.2 EG-Nummer: 678-113-5

GRADE & PURITY ≥98%(GC)

Synonyms

acetic acid (2-acetyloxy-4-formylphenyl) ester | D2042 | ghl.PD_Mitscher_leg0.727 | 4-Formyl-1,2-phenylene diacetate | SCHEMBL320559 | 3,4-Diacetoxybenzaldehyde | D89980 | SY054529 | (2-acetoxy-4-formyl-phenyl) acetate | WYHMNJKAVNPOOR-UHFFFAOYSA-N | AS-6

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

acetic acid (2-acetyloxy-4-formylphenyl) ester | D2042 | ghl.PD_Mitscher_leg0.727 | 4-Formyl-1,2-phenylene diacetate | SCHEMBL320559 | 3,4-Diacetoxybenzaldehyde | D89980 | SY054529 | (2-acetoxy-4-formyl-phenyl) acetate | WYHMNJKAVNPOOR-UHFFFAOYSA-N | AS-6

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

504760565

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760565

Kanonisches Lächeln

CC(=O)OC1=C(C=C(C=C1)C=O)OC(=O)C

IUPAC Name

(2-acetyloxy-4-formylphenyl) acetate

InChIKey

WYHMNJKAVNPOOR-UHFFFAOYSA-N

INCHI

1S/C11H10O5/c1-7(13)15-10-4-3-9(6-12)5-11(10)16-8(2)14/h3-6H,1-2H3

Isomere SMILES

CC(=O)OC1=C(C=C(C=C1)C=O)OC(=O)C

Molekulargewicht

222.2

Reaxy-Rn

2274000

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2274000&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Benzaldehyde - Benzoyl - Aryl-aldehyde - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Carbonyl group - Organic oxide - Aldehyde - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive
• Schmelzpunkt (°C): 52.0 to 56.0 °C
• Molekulargewicht: 222.190 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 222.053 Da
• Monoisotopic Mass: 222.053 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 16
• 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