3,5-bis(acetyloxy)phenyl acetate

• ChemBase ID: 52200
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: c1(cc(cc(c1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc(c1)OC(=O)C
• InChI: InChI=1S/C12H12O6/c1-7(13)16-10-4-11(17-8(2)14)6-12(5-10)18-9(3)15/h4-6H,1-3H3
• InChIKey: CLWKAMVDWLTMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(acetyloxy)phenyl acetate
• IUPAC Traditional name: 3,5-bis(acetyloxy)phenyl acetate
• Synonyms: Phloroglucinol triacetate

Database IDs

• CAS Number: 2999-40-8
• MDL Number: MFCD00017225
• PubChem SID: 162056963
• PubChem CID: 76347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79502875
• LogD (pH = 7.4): 0.79502875
• Log P: 0.79502875
• Molar Refractivity: 59.4552 cm^3
• Polarizability: 23.728098 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%