6-Bromo-2-fluoro-3-(methoxycarbonyl)phenylboronic acid - ≥98% , CAS No.957120-79-5

CAS: 957120-79-5 Cat. No.: B188836 Molecular Weight: 276.9 PubChem CID: 44717694

GRADE & PURITY ≥98%

Synonyms

6-Bromo-2-fluoro-3-(methoxycarbonyl)benzeneboronic acid | (6-Bromo-2-fluoro-3-(methoxycarbonyl)phenyl)boronic acid | (6-Bromo-2-fluoro-3-(methoxycarbonyl)-phenyl)boronic acid | [6-Bromo-2-fluoro-3-(methoxycarbonyl)phenyl]boronic acid | (6-bromo-2-fluoro-3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-Bromo-2-fluoro-3-(methoxycarbonyl)benzeneboronic acid | (6-Bromo-2-fluoro-3-(methoxycarbonyl)phenyl)boronic acid | (6-Bromo-2-fluoro-3-(methoxycarbonyl)-phenyl)boronic acid | [6-Bromo-2-fluoro-3-(methoxycarbonyl)phenyl]boronic acid | (6-bromo-2-fluoro-3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1F)C(=O)OC)Br)(O)O
• IUPAC Name: (6-bromo-2-fluoro-3-methoxycarbonylphenyl)boronic acid
• InChIKey: DTSNXWLOPSVZPQ-UHFFFAOYSA-N
• INCHI: 1S/C8H7BBrFO4/c1-15-8(12)4-2-3-5(10)6(7(4)11)9(13)14/h2-3,13-14H,1H3
• Isomeric SMILES: B(C1=C(C=CC(=C1F)C(=O)OC)Br)(O)O
• PubChem CID: 44717694
• Molecular Weight: 276.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Vinylogous halides Methyl esters Boronic acids Organic metalloid salts Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Organometalloid compounds Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic metalloid salt - Organic oxide - Organofluoride - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organobromide - Organic metalloid moeity - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 276.850 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 275.96 Da
• Monoisotopic Mass: 275.96 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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

XLogP3