6-Bromobenzo[d][1，3]dioxole-5-carboxylic Acid - ≥95% , CAS No.60546-62-5

CAS: 60546-62-5 Cat. No.: B736758 Molecular Weight: 245.03 EC Number: 621-702-9 PubChem CID: 278291

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C(=C2)C(=O)O)Br
• IUPAC Name: 6-bromo-1,3-benzodioxole-5-carboxylic acid
• InChIKey: NRFYLBBOKXFHMO-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrO4/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3H2,(H,10,11)
• Isomeric SMILES: C1OC2=C(O1)C=C(C(=C2)C(=O)O)Br
• PubChem CID: 278291
• Molecular Weight: 245.03

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: 1-carboxy-2-haloaromatic compounds Benzenoids Aryl bromides Vinylogous halides Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - 1-carboxy-2-haloaromatic compound - Aryl bromide - Aryl halide - Benzenoid - Vinylogous halide - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Acetal - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: 245.030 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 243.937 Da
• Monoisotopic Mass: 243.937 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• 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