ethyl 2-(2,4-dihydroxyphenyl)acetate

• ChemBase ID: 305368
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1c(ccc(c1O)CC(=O)OCC)O
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1O)O
• InChI: InChI=1S/C10H12O4/c1-2-14-10(13)5-7-3-4-8(11)6-9(7)12/h3-4,6,11-12H,2,5H2,1H3
• InChIKey: GADHUKQASVRNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4-dihydroxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-(2,4-dihydroxyphenyl)acetate
• Synonyms: Ethyl 2,4-dihydroxyphenylacetate

Database IDs

• CAS Number: 67828-62-0

CALCULATED PROPERTIES

• Acid pKa: 9.102964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5064578
• LogD (pH = 7.4): 1.4980916
• Log P: 1.5065655
• Molar Refractivity: 50.8451 cm^3
• Polarizability: 19.700747 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder