Methyl-4-brom-2-hydroxybenzoat - ≥96% , CAS No.22717-56-2

CAS: 22717-56-2 Cat. No.: M168776 Summenformel: C₈H₇BrO₃ Molekulargewicht: 231.04 EG-Nummer: 607-144-9

GRADE & PURITY ≥96%

Synonyms

DTXSID80553807 | Methyl4-bromo-2-hydroxybenzoate | CL8561 | EN300-131319 | JEMVEVUWSJXZMX-UHFFFAOYSA-N | methyl 4-bromo-2-hydroxybenzoate | SY029993 | methyl 4-bromosalicylate | 4-BROMO-2-HYDROXYBENZOIC ACID METHYL ESTER | 4-bromo-2-hydroxy-benzoic acid m

Storage

Raumtemperatur, Argon geladen

Shipped In

Normal

Specifications

Synonyme

DTXSID80553807 | Methyl4-bromo-2-hydroxybenzoate | CL8561 | EN300-131319 | JEMVEVUWSJXZMX-UHFFFAOYSA-N | methyl 4-bromo-2-hydroxybenzoate | SY029993 | methyl 4-bromosalicylate | 4-BROMO-2-HYDROXYBENZOIC ACID METHYL ESTER | 4-bromo-2-hydroxy-benzoic acid m

Spezifikationen & Reinheit

≥96%

Storage

Raumtemperatur, Argon geladen

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

504767544

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767544

Kanonisches Lächeln

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

IUPAC Name

methyl 4-bromo-2-hydroxybenzoate

InChIKey

JEMVEVUWSJXZMX-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

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

Molekulargewicht

231.04

Reaxy-Rn

2830660

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2830660&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 4-halobenzoic acids and derivatives M-bromophenols Benzoyl derivatives Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-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 - 4-halobenzoic acid or derivatives - Salicylic acid or derivatives - Benzoyl - 3-halophenol - 3-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-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
• 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: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 22717-56-2, the molecular formula is C8H7BrO3, and the molecular weight is 231.04 g/mol. InChIKey JEMVEVUWSJXZMX-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.