ethyl 2-hydroxy-2-(4-hydroxyphenyl)acetate

• ChemBase ID: 77079
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O(C(=O)C(c1ccc(cc1)O)O)CC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)O)O
• InChI: InChI=1S/C10H12O4/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9,11-12H,2H2,1H3
• InChIKey: VLOUFSKXRCPIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-(4-hydroxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-hydroxy-2-(4-hydroxyphenyl)acetate
• Synonyms: 4-Hydroxymandelic acid ethyl ester; Ethyl 4-hydroxymandelate; Ethyl hydroxy(4-hydroxyphenyl)acetate; 4-(2-Ethoxy-1-hydroxy-2-oxoethyl)phenol; Ethyl 4-hydroxymandelate; 4-羟基扁桃酸乙酯

Database IDs

• CAS Number: 68758-68-9
• EC Number: 000-000-0
• MDL Number: MFCD00020180
• Beilstein Number: 3132065
• PubChem SID: 162041953
• PubChem CID: 111357

CALCULATED PROPERTIES

• Acid pKa: 9.461957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0949252
• LogD (pH = 7.4): 1.0912449
• Log P: 1.0949724
• Molar Refractivity: 50.2024 cm^3
• Polarizability: 19.711418 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C; 128-132°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%