Methyl 3-bromo-2-hydroxybenzoate - ≥97% , CAS No.28165-45-9

CAS: 28165-45-9 Cat. No.: M183404 Formule: C₈H₇BrO₃ Poids moléculaire: 231 Numéro CE: 112-548-9

GRADE & PURITY ≥97%

Synonyms

SCHEMBL8852644 | Methyl3-bromo-2-hydroxybenzoate | AKOS022171758 | DS-2991 | MFCD10566798 | SY026381 | DTXSID90706842 | Methyl 3-bromo-2-hydroxybenzoate | WZHOTUVSKJWGMS-UHFFFAOYSA-N | A876772

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

SCHEMBL8852644 | Methyl3-bromo-2-hydroxybenzoate | AKOS022171758 | DS-2991 | MFCD10566798 | SY026381 | DTXSID90706842 | Methyl 3-bromo-2-hydroxybenzoate | WZHOTUVSKJWGMS-UHFFFAOYSA-N | A876772

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

488201661

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201661

Sourires canoniques

COC(=O)C1=C(C(=CC=C1)Br)O

IUPAC Name

methyl 3-bromo-2-hydroxybenzoate

InChIKey

WZHOTUVSKJWGMS-UHFFFAOYSA-N

INCHI

1S/C8H7BrO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,10H,1H3

Isomères SMILES

COC(=O)C1=C(C(=CC=C1)Br)O

Poids moléculaire

231

Reaxy-Rn

3530339

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3530339&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 O-bromophenols Benzoyl derivatives Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl bromides Vinylogous acids Methyl 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 - 2-halophenol - 2-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 231.040 g/mol
• XLogP3: 3.000
• 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