Methyl 6-bromobenzo[d][1,3]dioxole-4-carboxylate - ≥97% , CAS No.33842-18-1

CAS: 33842-18-1 Cat. No.: M192824 Molecular Weight: 259.05

GRADE & PURITY ≥97%

Synonyms

LCYYWZCNOLIBQE-UHFFFAOYSA-N | DTXSID70855807 | DS-2830 | AKOS016011024 | Methyl6-bromobenzo[d][1,3]dioxole-4-carboxylate | SCHEMBL16397007 | Methyl 6-bromobenzo[d][1,3]dioxole-4-carboxylate | methyl 6-bromo-1,3-benzodioxole-4-carboxylate | Methyl 6-bromo-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

LCYYWZCNOLIBQE-UHFFFAOYSA-N | DTXSID70855807 | DS-2830 | AKOS016011024 | Methyl6-bromobenzo[d][1, 3]dioxole-4-carboxylate | SCHEMBL16397007 | Methyl 6-bromobenzo[d][1, 3]dioxole-4-carboxylate | methyl 6-bromo-1, 3-benzodioxole-4-carboxylate | Methyl 6-bromo-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C2C(=CC(=C1)Br)OCO2
• IUPAC Name: methyl 6-bromo-1,3-benzodioxole-4-carboxylate
• InChIKey: LCYYWZCNOLIBQE-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrO4/c1-12-9(11)6-2-5(10)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3
• Isomeric SMILES: COC(=O)C1=C2C(=CC(=C1)Br)OCO2
• Molecular Weight: 259.05
• Reaxy-Rn: 1243480
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1243480&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 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzodioxoles Aryl bromides Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzodioxole - Aryl bromide - Aryl halide - Methyl ester - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of 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: 259.050 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 257.953 Da
• Monoisotopic Mass: 257.953 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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