Methyl 4-formyl-3-hydroxybenzoate - ≥95% , CAS No.24589-98-8

CAS: 24589-98-8 Cat. No.: M588382 Summenformel: C₉H₈O₄ Molekulargewicht: 180.16 EG-Nummer: 832-271-3

GRADE & PURITY ≥95%

Synonyms

ZAA58998 | AKOS022640436 | MFCD17015455 | Z1255397942 | methyl 4-formyl-3-hydroxybenzoate | METHYL 4-FORMYL-3-HYDOXYBENZOATE | Methyl 3-hydroxy-4-formylbenzoate | 2-hydroxy-4-methoxycarbonylbenzaldehyde | 4-Carbomethoxysalicylaldehyde | OMCTZIDLDSYPOA-UHF

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

ZAA58998 | AKOS022640436 | MFCD17015455 | Z1255397942 | methyl 4-formyl-3-hydroxybenzoate | METHYL 4-FORMYL-3-HYDOXYBENZOATE | Methyl 3-hydroxy-4-formylbenzoate | 2-hydroxy-4-methoxycarbonylbenzaldehyde | 4-Carbomethoxysalicylaldehyde | OMCTZIDLDSYPOA-UHF

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

504767628

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767628

Kanonisches Lächeln

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

IUPAC Name

methyl 4-formyl-3-hydroxybenzoate

InChIKey

OMCTZIDLDSYPOA-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

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

Molekulargewicht

180.16

Reaxy-Rn

2644033

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2644033&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 m-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: m-Hydroxybenzoic acid esters
• Alternative Parents: Hydroxybenzaldehydes Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aryl-aldehyde - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-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: 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