Methyl 2-(5-bromo-2-hydroxyphenyl)acetate - ≥98% , CAS No.220801-66-1

CAS: 220801-66-1 Cat. No.: M192113 Molecular Weight: 245.07 EC Number: 986-313-1

GRADE & PURITY ≥98%

Synonyms

2-(5-Bromo-2-hydroxyphenyl)acetic acid methyl ester | SY108718 | VIA80166 | FT-0650872 | DS-12293 | J-014474 | Methyl 5-bromo-2-hydroxyphenylacetate | WDMIWHBNMUBGHF-UHFFFAOYSA-N | DTXSID40443159 | Methyl 2-(5-bromo-2-hydroxyphenyl)acetate | EN300-7358798

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(5-Bromo-2-hydroxyphenyl)acetic acid methyl ester | SY108718 | VIA80166 | FT-0650872 | DS-12293 | J-014474 | Methyl 5-bromo-2-hydroxyphenylacetate | WDMIWHBNMUBGHF-UHFFFAOYSA-N | DTXSID40443159 | Methyl 2-(5-bromo-2-hydroxyphenyl)acetate | EN300-7358798

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)CC1=C(C=CC(=C1)Br)O
• IUPAC Name: methyl 2-(5-bromo-2-hydroxyphenyl)acetate
• InChIKey: WDMIWHBNMUBGHF-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO3/c1-13-9(12)5-6-4-7(10)2-3-8(6)11/h2-4,11H,5H2,1H3
• Isomeric SMILES: COC(=O)CC1=C(C=CC(=C1)Br)O
• Molecular Weight: 245.07
• Reaxy-Rn: 8200519
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8200519&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 P-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: P-bromophenols
• Alternative Parents: Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Methyl esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-bromophenol - Bromobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 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: 245.070 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 243.974 Da
• Monoisotopic Mass: 243.974 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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