ethyl 2-(3-hydroxyphenyl)acetate

• ChemBase ID: 168606
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1ccc(cc1O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C10H12O3/c1-2-13-10(12)7-8-4-3-5-9(11)6-8/h3-6,11H,2,7H2,1H3
• InChIKey: NSQBADKMIYCCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-hydroxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-(3-hydroxyphenyl)acetate
• Synonyms: Ethyl 2-(3-Hydroxyphenyl)acetate; 3-Hydroxy-benzeneacetic Acid Ethyl Ester; (3-Hydroxyphenyl)acetic Acid Ethyl Ester; Ethyl 3-Hydroxyphenylacetate

Database IDs

• CAS Number: 22446-38-4
• PubChem SID: 162262738
• PubChem CID: 572437

CALCULATED PROPERTIES

• Acid pKa: 9.434769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8100806
• LogD (pH = 7.4): 1.8061639
• Log P: 1.8101308
• Molar Refractivity: 48.8642 cm^3
• Polarizability: 19.065313 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Toluene
• Apperance: Light Yellow Liquid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E919075

A useful synthetic intermediate for the preparation of novel antiinflammatory agents.