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

• ChemBase ID: 113084
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(cc(cc1)O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1OC)O
• InChI: InChI=1S/C10H12O4/c1-13-9-6-8(11)4-3-7(9)5-10(12)14-2/h3-4,6,11H,5H2,1-2H3
• InChIKey: SCOSZCWSRTXCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 499789-92-3
• PubChem SID: 162097961
• PubChem CID: 57728544

CALCULATED PROPERTIES

• Acid pKa: 9.452179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2956034
• LogD (pH = 7.4): 1.2918409
• Log P: 1.2956516
• Molar Refractivity: 50.5788 cm^3
• Polarizability: 19.769611 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%