ethyl 2-(4-hydroxyphenyl)acetate

• ChemBase ID: 52434
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(ccc(cc1)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
• InChIKey: HYUPPKVFCGIMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-hydroxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-hydroxyphenyl)acetate
• Synonyms: Ethyl 4-hydroxyphenylacetate; 4-Hydroxyphenylacetic Acid Ethyl Ester; 4-Hydroxybenzeneacetic Acid Ethyl Ester; (p-Hydroxyphenyl)acetic Acid Ethyl Ester; 2-(4-Hydroxyphenyl)acetic Acid Ethyl Ester; Ethyl (p-Hydroxyphenyl)acetate; Ethyl 2-(p-Hydroxyphenyl)acetate; Ethyl 4-hydroxyphenylacetate; Ethyl 2-(4-hydroxyphenyl)acetate; Ethyl 2-(4-hydroxyphenyl)acetate; 4-羟基苯基乙酸乙酯

Database IDs

• CAS Number: 17138-28-2
• EC Number: 241-197-5
• MDL Number: MFCD00016491
• PubChem SID: 162057197
• PubChem CID: 28310

CALCULATED PROPERTIES

• Acid pKa: 9.496424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8100872
• LogD (pH = 7.4): 1.8066866
• Log P: 1.8101308
• Molar Refractivity: 48.8642 cm^3
• Polarizability: 19.065287 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C; 36-38°C; 38-40°C
• Boiling Point: 110°C/1mm; 187-189°C/20mm; 187-189°C/20mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 是

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - E919080

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