2,3-bis(acetyloxy)phenyl acetate

• ChemBase ID: 110832
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: CC(=O)Oc1cccc(OC(=O)C)c1OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(cccc1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H12O6/c1-7(13)16-10-5-4-6-11(17-8(2)14)12(10)18-9(3)15/h4-6H,1-3H3
• InChIKey: AQGLTPNHAAVOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(acetyloxy)phenyl acetate
• IUPAC Traditional name: 2,3-bis(acetyloxy)phenyl acetate
• Synonyms: PYROGALLOL TRIACETATE; Pyrogallol triacetate; 1,2,3-Triacetoxybenzene; 1,2,3-三乙酰氧基苯

Database IDs

• CAS Number: 525-52-0
• EC Number: 208-374-9
• MDL Number: MFCD00017220
• Merck Index: 148000
• PubChem SID: 162096579
• PubChem CID: 10678

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: 23.731491 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05216515

MP Biomedicals Rare Chemical collection