Ethyl 5-bromo-2-hydroxybenzoate , CAS No.37540-59-3

CAS: 37540-59-3 Cat. No.: E169995 Summenformel: C₉H₉BrO₃ Molekulargewicht: 245.07 EG-Nummer: 696-580-3

Synonyms

BB 0257845 | 5-bromo-2-hydroxybenzoic acid ethyl ester | 5-Bromo-2-hydroxy-benzoic acid ethyl ester | MFCD01365749 | ETHYL 5-BROMO-2-HYDROXYBENZOATE | Ethyl 5-bromo-2-hydroxy-benzoate | ETHYL5-BROMO-2-HYDROXYBENZOATE | OGILVZCKMMXBJI-UHFFFAOYSA-N | DTXSID

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

BB 0257845 | 5-bromo-2-hydroxybenzoic acid ethyl ester | 5-Bromo-2-hydroxy-benzoic acid ethyl ester | MFCD01365749 | ETHYL 5-BROMO-2-HYDROXYBENZOATE | Ethyl 5-bromo-2-hydroxy-benzoate | ETHYL5-BROMO-2-HYDROXYBENZOATE | OGILVZCKMMXBJI-UHFFFAOYSA-N | DTXSID

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1=C(C=CC(=C1)Br)O
• IUPAC Name: ethyl 5-bromo-2-hydroxybenzoate
• InChIKey: OGILVZCKMMXBJI-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO3/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,11H,2H2,1H3
• Isomere SMILES: CCOC(=O)C1=C(C=CC(=C1)Br)O
• Molekulargewicht: 245.07
• Reaxy-Rn: 2803834
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2803834&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acid esters
          • Ebene6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives 3-halobenzoic acids and derivatives P-bromophenols Benzoyl derivatives Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Carboxylic acid esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid or derivatives - Benzoyl - 4-bromophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 245.070 g/mol
• XLogP3: 3.900
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 37540-59-3, the molecular formula is C9H9BrO3, and the molecular weight is 245.07 g/mol. InChIKey OGILVZCKMMXBJI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.