2,3-(Methylenedioxy)benzaldehyde - ≥97%(GC) , CAS No.7797-83-3

CAS: 7797-83-3 Cat. No.: M158040 Molecular Weight: 150.13 Beilstein Registry Number: 125644 EC Number: 232-252-4

GRADE & PURITY ≥97%(GC)

Synonyms

Benzo-1,3-dioxole-4-carboxaldehyde | UNII-87T3RQM2CS | AM806849 | EN300-42078 | 2H-1,3-benzodioxole-4-carbaldehyde | Z275127918 | FT-0649861 | J-503864 | 2,3-methylenedioxy-benzaldehyde | benzo[d][1,3]dioxole-4-carbaldehyde | M1378 | QZMQKPGVXNSITP-UHFFFA

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Benzo-1, 3-dioxole-4-carboxaldehyde | UNII-87T3RQM2CS | AM806849 | EN300-42078 | 2H-1, 3-benzodioxole-4-carbaldehyde | Z275127918 | FT-0649861 | J-503864 | 2, 3-methylenedioxy-benzaldehyde | benzo[d][1, 3]dioxole-4-carbaldehyde | M1378 | QZMQKPGVXNSITP-UHFFFA

Specifications & Purity

≥97%(GC)

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%(GC)

Names and Identifiers

• Pubchem Sid: 504755595
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755595
• Canonical Smiles: C1OC2=CC=CC(=C2O1)C=O
• IUPAC Name: 1,3-benzodioxole-4-carbaldehyde
• InChIKey: QZMQKPGVXNSITP-UHFFFAOYSA-N
• INCHI: 1S/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2
• Isomeric SMILES: C1OC2=CC=CC(=C2O1)C=O
• WGK Germany: 3
• RTECS: DF4912450
• Molecular Weight: 150.13
• Beilstein: 125644
• Reaxy-Rn: 125644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=125644&ln=

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-aldehydes Benzenoids Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl-aldehyde - Benzenoid - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 80°C/0.3 mmHg (lit.)
• Melt Point(°C): 32 °C
• Molecular Weight: 150.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 150.032 Da
• Monoisotopic Mass: 150.032 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 157.000
• 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