3-acetyl-4-hydroxybenzoic acid - ≥97% , CAS No.16357-40-7

CAS: 16357-40-7 Cat. No.: A629964 Formule: C₉H₈O₄ Poids moléculaire: 180.16 Numéro CE: 861-741-0 PubChem CID: 9179245

QUALITÉ & PURETÉ ≥97%

Synonyms

DS-10247 | 3-acetyl-4-hydroxybenzoic acid | 3-acetyl-4-hydroxy-benzoic Acid | 4-hydroxy-3-acetylbenzoic acid | EN300-72031 | AKOS000145940 | 3-acetyl-4-hydroxybenzoicacid | FT-0725261 | MFCD00532680 | SCHEMBL1162134 | SY185787 | Benzoic acid, 3-acetyl-4-h

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

DS-10247 | 3-acetyl-4-hydroxybenzoic acid | 3-acetyl-4-hydroxy-benzoic Acid | 4-hydroxy-3-acetylbenzoic acid | EN300-72031 | AKOS000145940 | 3-acetyl-4-hydroxybenzoicacid | FT-0725261 | MFCD00532680 | SCHEMBL1162134 | SY185787 | Benzoic acid, 3-acetyl-4-h

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

3-acetyl-4-hydroxybenzoic acid

InChIKey

FPBXWXGOFQSROI-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

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

CAS alternatif

16357-40-7

PubChem CID

9179245

Poids moléculaire

180.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Hydroxybenzoic acid derivatives Benzoic acids Acetophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Hydroxybenzoic acid - Acetophenone - Benzoic acid or derivatives - Benzoic acid - Aryl alkyl ketone - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• Poids moléculaire: 180.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 180.042 Da
• Monoisotopic Mass: 180.042 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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