Methyl 3-bromo-4-hydroxybenzoate - ≥98% , CAS No.29415-97-2

CAS: 29415-97-2 Cat. No.: M138621 Peso molecular: 231.05 Número EC: 681-681-7

GRADE & PURITY ≥98%

Synonyms

Methyl 4-hydroxy-3-bromobenzoate | EN300-28636 | 3-bromo-4-hydroxybenzoic acid methyl ester | 3-bromo-4-hydroxy-benzoic acid methyl ester | BBL023237 | Methyl 3-bromo-4- hydroxybenzoate | Z111782420 | MFCD06203850 | BB 0255221 | ICCB1_000055 | STL065669 |

Storage

Room temperature

Shipped In

Normal

Descripción general

Product Application：

A reactant used in the preparation of selective inhibitors. In unsymmetrical Ullman reaction between methyl 5bromovanillate (II) and methyl 3-bromo-4-hydroxybenzoate (III) yielded all the three possible dicarbomethoxy-dibenzo-pdioxms which were separated by repeated chromatography over silica gel. A phosphorus- and bromine-containing bifunctional monomer has been prepared from bis(chloromethyl)methylphosphine oxide and the sodium salt of methyl 3-bromo-4-hydroxybenzoate.

Specifications

Sinónimos

Methyl 4-hydroxy-3-bromobenzoate | EN300-28636 | 3-bromo-4-hydroxybenzoic acid methyl ester | 3-bromo-4-hydroxy-benzoic acid methyl ester | BBL023237 | Methyl 3-bromo-4- hydroxybenzoate | Z111782420 | MFCD06203850 | BB 0255221 | ICCB1_000055 | STL065669 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488194990
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194990
• Sonrisas canónicas: COC(=O)C1=CC(=C(C=C1)O)Br
• IUPAC Name: methyl 3-bromo-4-hydroxybenzoate
• InChIKey: RKUNSPWAQIUGEZ-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
• Isómeros SMILES: COC(=O)C1=CC(=C(C=C1)O)Br
• Peso molecular: 231.05
• Reaxy-Rn: 2614607
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2614607&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: 3-halobenzoic acids and derivatives O-bromophenols Benzoyl derivatives Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Methyl esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 2-bromophenol - 2-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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

Propiedades químicas y físicas

• Punto de fusión (°C): 108-110℃
• Peso molecular: 231.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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

Referencias

1. Zhong-Xuan Xu, Xiu-Ju Ying, Fei Fei.  (2024)  Helical Ni-Cluster Organic Framework Constructed from Enantiopure Lactate Derivative: Synthesis, Structure and Properties.  ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE,  650  (16): (e202400047).  [PMID:] [10.1002/zaac.202400047]