3-Acetoxy-2-methylbenzoic Acid - ≥98%(HPLC) , CAS No.168899-58-9

CAS: 168899-58-9 Cat. No.: A151277 Peso molecular: 194.19 Número EC: 623-684-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

D88450 | 3-acetyloxy-2-methylbenzoic acid | A811035 | MFCD00957176 | 3-Acetoxy-2-methyl benzoic acid | LHVJUPHCLWIPLZ-UHFFFAOYSA-N | 3-(ACETYLOXY)-2-METHYLBENZOIC ACID | FT-0614864 | AB07799 | 3-Acetoxy-2-methylbenzoic acid | 3-Acetoxy-2-Methyl-Benzoic Ac

Storage

Room temperature

Shipped In

Normal

Descripción general

3-Acetoxy-2-methylbenzoic acid may be used in the preparation 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide and (R)-N-(2,6-dichlorobenzyl)-3-[(2S,3S)-3-(3-hydroxy-2-methylbenzoyl)amino-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3- thiazolidine-4-carboxamide.

Specifications

Sinónimos

D88450 | 3-acetyloxy-2-methylbenzoic acid | A811035 | MFCD00957176 | 3-Acetoxy-2-methyl benzoic acid | LHVJUPHCLWIPLZ-UHFFFAOYSA-N | 3-(ACETYLOXY)-2-METHYLBENZOIC ACID | FT-0614864 | AB07799 | 3-Acetoxy-2-methylbenzoic acid | 3-Acetoxy-2-Methyl-Benzoic Ac

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504762734
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762734
• Sonrisas canónicas: CC1=C(C=CC=C1OC(=O)C)C(=O)O
• IUPAC Name: 3-acetyloxy-2-methylbenzoic acid
• InChIKey: LHVJUPHCLWIPLZ-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-6-8(10(12)13)4-3-5-9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)
• Isómeros SMILES: CC1=C(C=CC=C1OC(=O)C)C(=O)O
• WGK Alemania: 3
• Peso molecular: 194.19
• Reaxy-Rn: 3271605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3271605&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Benzoic acids Phenoxy compounds Benzoyl derivatives Toluenes Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Toluene - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Propiedades químicas y físicas

• Punto de fusión (°C): 148 °C
• Peso molecular: 194.180 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 236.000
• 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