Methyl 3-formyl-4-hydroxybenzoate - ≥97% , CAS No.24589-99-9

CAS: 24589-99-9 Cat. No.: M123945 Formule: C₉H₈O₄ Poids moléculaire: 180.16 Numéro CE: 625-799-9

GRADE & PURITY ≥97%

Synonyms

PS-5864 | A877866 | MFCD01661473 | STL185214 | SY064893 | 3-Formyl-4-hydroxy-benzoic acid methyl ester | CL8555 | BRN 1426212 | Methyl 4-hydroxyisophthalaldehydate | 4-10-00-03622 (Beilstein Handbook Reference) | 5-Carbomethoxysalicylaldehyde | Benzoic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

PS-5864 | A877866 | MFCD01661473 | STL185214 | SY064893 | 3-Formyl-4-hydroxy-benzoic acid methyl ester | CL8555 | BRN 1426212 | Methyl 4-hydroxyisophthalaldehydate | 4-10-00-03622 (Beilstein Handbook Reference) | 5-Carbomethoxysalicylaldehyde | Benzoic ac

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

504757852

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757852

Sourires canoniques

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

IUPAC Name

methyl 3-formyl-4-hydroxybenzoate

InChIKey

ADSJCWKOKYOJSZ-UHFFFAOYSA-N

INCHI

1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3

Isomères SMILES

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

WGK Allemagne

3

RTECS

DH1421520

Poids moléculaire

180.16

Reaxy-Rn

1426212

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1426212&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 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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: Hydroxybenzaldehydes Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Aryl-aldehyde - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 80-84°C
• Poids moléculaire: 180.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 180.042 Da
• Monoisotopic Mass: 180.042 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 24589-99-9, the molecular formula is C9H8O4, and the molecular weight is 180.16 g/mol. InChIKey ADSJCWKOKYOJSZ-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.