4-(2-Hydroxyethoxy)salicylic Acid - ≥97% , CAS No.163451-82-9

CAS: 163451-82-9 Cat. No.: H404526 Summenformel: C₉H₁₀O₅ Molekulargewicht: 198.17 EG-Nummer: 834-911-7

QUALITÄT & REINHEIT ≥97%

Synonyms

T71885 | H0730 | InChI=1/C9H10O5/c10-3-4-14-6-1-2-7(9(12)13)8(11)5-6/h1-2,5,10-11H,3-4H2,(H,12,13) | SCHEMBL632103 | 2-Hydroxy-4-(2-hydroxyethoxy)benzoicacid | 2-Hydroxy-4-(2-hydroxyethoxy)benzoic acid | 2-hydroxy-4-(2-hydroxy-ethoxy)benzoic acid | 2-Hydr

Storage

Room temperature

Spezifikationen

Synonyme

T71885 | H0730 | InChI=1/C9H10O5/c10-3-4-14-6-1-2-7(9(12)13)8(11)5-6/h1-2,5,10-11H,3-4H2,(H,12,13) | SCHEMBL632103 | 2-Hydroxy-4-(2-hydroxyethoxy)benzoicacid | 2-Hydroxy-4-(2-hydroxyethoxy)benzoic acid | 2-hydroxy-4-(2-hydroxy-ethoxy)benzoic acid | 2-Hydr

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504759378

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759378

Kanonisches Lächeln

C1=CC(=C(C=C1OCCO)O)C(=O)O

IUPAC Name

2-hydroxy-4-(2-hydroxyethoxy)benzoic acid

InChIKey

INEIMLMPQGJCGK-UHFFFAOYSA-N

INCHI

1S/C9H10O5/c10-3-4-14-6-1-2-7(9(12)13)8(11)5-6/h1-2,5,10-11H,3-4H2,(H,12,13)

Isomere SMILES

C1=CC(=C(C=C1OCCO)O)C(=O)O

Molekulargewicht

198.17

Reaxy-Rn

20242382

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20242382&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 Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary alcohol - 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: 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

• Schmelzpunkt (°C): 206 °C
• Molekulargewicht: 198.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 198.053 Da
• Monoisotopic Mass: 198.053 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 194.000
• 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