ethyl 2,4,6-trihydroxybenzoate

• ChemBase ID: 306113
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: c1c(cc(c(c1O)C(=O)OCC)O)O
• Canonical SMILES: CCOC(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C9H10O5/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4,10-12H,2H2,1H3
• InChIKey: UBOJATHNUASNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4,6-trihydroxybenzoate
• IUPAC Traditional name: ethyl 2,4,6-trihydroxybenzoate
• Synonyms: Ethyl 2,4,6-trihydroxybenzoate

Database IDs

• CAS Number: 90536-74-6

CALCULATED PROPERTIES

• Acid pKa: 8.669475
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.722543
• LogD (pH = 7.4): 2.700235
• Log P: 2.7228348
• Molar Refractivity: 48.7746 cm^3
• Polarizability: 18.514112 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder