2-(Benzo[d][1,3]dioxol-5-yl)-2-oxoacetic acid - ≥97% , CAS No.62396-98-9

CAS: 62396-98-9 Cat. No.: H669656 Molecular Weight: 194.14 PubChem CID: 14495374

GRADE & PURITY ≥97%

Synonyms

2-(2H-1,3-benzodioxol-5-yl)-2-oxoacetic acid | alpha-Oxo-1,3-benzodioxole-5-acetic Acid | 2-(1,3-benzodioxol-5-yl)-2-oxoacetic acid | 2-(Benzo[d][1,3]dioxol-5-yl)-2-oxoaceticacid

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-(2H-1, 3-benzodioxol-5-yl)-2-oxoacetic acid | alpha-Oxo-1, 3-benzodioxole-5-acetic Acid | 2-(1, 3-benzodioxol-5-yl)-2-oxoacetic acid | 2-(Benzo[d][1, 3]dioxol-5-yl)-2-oxoaceticacid

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: OC(=O)C(=O)C1C=C2C(OCO2)=CC=1
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-oxoacetic acid
• InChIKey: VIIPQXJHKXQJKY-UHFFFAOYSA-N
• INCHI: 1S/C9H6O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H,11,12)
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)C(=O)O
• PubChem CID: 14495374
• Molecular Weight: 194.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Aryl ketones Benzenoids Alpha-keto acids and derivatives Alpha-hydroxy ketones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl ketone - Alpha-keto acid - Keto acid - Benzenoid - Alpha-hydroxy ketone - Ketone - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Aldehyde - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

• Molecular Weight: 194.140 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 194.022 Da
• Monoisotopic Mass: 194.022 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 262.000
• 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