2-Hydroxy-6-methylbenzoic acid - ≥98% , CAS No.567-61-3

CAS: 567-61-3 Cat. No.: H332438 Summenformel: C₈H₈O₃ Molekulargewicht: 152.15 Beilstein Registry Number: 2208693 EG-Nummer: 824-894-4

GRADE & PURITY ≥98%

Synonyms

6-Methyl-2-hydroxybenzenecarboxylate | Methylsalicylic acid | 6-Hydroxy-o-toluic acid | 6-Methylsalicylic acid | DTXSID20205257 | FS-2603 | 2-Hydroxy-6-methylbenzoic acid # | J-509658 | BCP05389 | CHEBI:17637 | NSC403256 | NSC-403256 | C02657 | EN300-1050

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

6-Methyl-2-hydroxybenzenecarboxylate | Methylsalicylic acid | 6-Hydroxy-o-toluic acid | 6-Methylsalicylic acid | DTXSID20205257 | FS-2603 | 2-Hydroxy-6-methylbenzoic acid # | J-509658 | BCP05389 | CHEBI:17637 | NSC403256 | NSC-403256 | C02657 | EN300-1050

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Produkteigenschaften

• pKa: pKa: 2.91 (Predicted)

Namen und Kennungen

• Pubchem Sid: 488181297
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181297
• Kanonisches Lächeln: CC1=C(C(=CC=C1)O)C(=O)O
• IUPAC Name: 2-hydroxy-6-methylbenzoic acid
• InChIKey: HCJMNOSIAGSZBM-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
• Isomere SMILES: CC1=C(C(=CC=C1)O)C(=O)O
• Molekulargewicht: 152.15
• Beilstein: 2208693
• Reaxy-Rn: 2208693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208693&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Hydroxybenzoic acid derivatives
          • Ebene6 Salicylic acid and derivatives
            • Ebene7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Benzoic acids Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - Benzoic acid - Benzoyl - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• External Descriptors: Monocyclic aromatic polyketides

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: n20D1.6 (Predicted)
• Siedepunkt (°C): 300.38° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 170-171° C
• Molekulargewicht: 152.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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

Referenzen

1. Wang Wei, An Chunyan, Yao Yongpeng, Meng Xiangxi, Gao Shu-Shan.  (2021)  De novo biosynthesis and gram-level production of m-cresol in Aspergillus nidulans.  APPLIED MICROBIOLOGY AND BIOTECHNOLOGY,  105  (16): (6333-6343).  [PMID:34423409] [10.1007/s00253-021-11490-w]