1,3-benzodioxole-4-carboxylic acid - ≥98% , CAS No.5768-39-8

CAS: 5768-39-8 Cat. No.: B479202 Molecular Weight: 166.13 EC Number: 963-706-6

GRADE & PURITY ≥98%

Synonyms

1,3-benzodioxole-4-carboxylic acid | J-519722 | 5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine | benzo[d][1,3]dioxole-4-carboxylicacid | 1,3-benzodioxole-4-carbonsäure | 2H-1,3-benzodioxole-4-carboxylic acid | STL512549 | 2-Methylenedioxybenzoic ac

Storage

Room temperature

Specifications

Synonyms

1, 3-benzodioxole-4-carboxylic acid | J-519722 | 5-[(4-chlorobenzyl)sulfanyl]-1, 3, 4-thiadiazol-2-amine | benzo[d][1, 3]dioxole-4-carboxylicacid | 1, 3-benzodioxole-4-carbonsäure | 2H-1, 3-benzodioxole-4-carboxylic acid | STL512549 | 2-Methylenedioxybenzoic ac

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189408
• Canonical Smiles: C1OC2=CC=CC(=C2O1)C(=O)O
• IUPAC Name: 1,3-benzodioxole-4-carboxylic acid
• InChIKey: DBUAYOWCIUQXQW-UHFFFAOYSA-N
• INCHI: 1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)
• Isomeric SMILES: C1OC2=CC=CC(=C2O1)C(=O)O
• Molecular Weight: 166.13
• Reaxy-Rn: 155902
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=155902&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: Benzenoids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: 166.130 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.027 Da
• Monoisotopic Mass: 166.027 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 191.000
• 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