methyl 2-hydroxy-2-(3-hydroxyphenyl)acetate

• ChemBase ID: 243968
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(C(c1cc(O)ccc1)O)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1)O)O
• InChI: InChI=1S/C9H10O4/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,8,10-11H,1H3
• InChIKey: RVYFNXLEGMCKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2-(3-hydroxyphenyl)acetate
• IUPAC Traditional name: methyl 2-hydroxy-2-(3-hydroxyphenyl)acetate
• Synonyms: methyl 2-hydroxy-2-(3-hydroxyphenyl)acetate

Database IDs

• MDL Number: MFCD16693830
• PubChem SID: 164299878
• PubChem CID: 19019488

CALCULATED PROPERTIES

• Acid pKa: 9.332449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7381009
• LogD (pH = 7.4): 0.73315
• Log P: 0.73816437
• Molar Refractivity: 45.4538 cm^3
• Polarizability: 17.882086 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.388

Product Information

• Purity: 95%