7-Bromobenzo[d][1,3]dioxole-5-carboxylic acid - ≥95% , CAS No.66799-93-7

CAS: 66799-93-7 Cat. No.: B185914 Molecular Weight: 245 EC Number: 869-670-7

GRADE & PURITY ≥95%

Synonyms

1,3-Benzodioxole-5-carboxylicacid,7-bromo- | AMY20422 | AS-31491 | EN300-53973 | 1,3-Benzodioxole-5-carboxylicacid, 7-bromo- | 7-bromo-1,3-dioxaindane-5-carboxylic acid | SY020130 | 7-bromobenzo[d][1,3]dioxole-5-carboxylic acid | DTXSID60406266 | 7-Bromob

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3-Benzodioxole-5-carboxylicacid, 7-bromo- | AMY20422 | AS-31491 | EN300-53973 | 1, 3-Benzodioxole-5-carboxylicacid, 7-bromo- | 7-bromo-1, 3-dioxaindane-5-carboxylic acid | SY020130 | 7-bromobenzo[d][1, 3]dioxole-5-carboxylic acid | DTXSID60406266 | 7-Bromob

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C(=CC(=C2)C(=O)O)Br
• IUPAC Name: 7-bromo-1,3-benzodioxole-5-carboxylic acid
• InChIKey: HLQBEIBAXJNCPT-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11)
• Isomeric SMILES: C1OC2=C(O1)C(=CC(=C2)C(=O)O)Br
• Molecular Weight: 245
• Reaxy-Rn: 175738
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=175738&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzodioxoles Aryl bromides Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzodioxole - Aryl halide - Aryl bromide - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Acetal - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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