methyl 2-(3-hydroxy-4-methoxyphenyl)acetate

• ChemBase ID: 52499
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(cc(c(cc1)OC)O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C10H12O4/c1-13-9-4-3-7(5-8(9)11)6-10(12)14-2/h3-5,11H,6H2,1-2H3
• InChIKey: NLPRPUVYIZIMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-hydroxy-4-methoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-hydroxy-4-methoxyphenyl)acetate
• Synonyms: Methyl 3-hydroxy-4-methoxyphenylacetate

Database IDs

• MDL Number: MFCD17168381
• PubChem SID: 162057262
• PubChem CID: 10465267

CALCULATED PROPERTIES

• Acid pKa: 9.871298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2956332
• LogD (pH = 7.4): 1.2941966
• Log P: 1.2956516
• Molar Refractivity: 50.5788 cm^3
• Polarizability: 19.770868 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131°C/1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false