2,4-bis(acetyloxy)phenyl acetate

• ChemBase ID: 150342
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: CC(=O)Oc1ccc(c(c1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3
• InChIKey: AESFGSJWSUZRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(acetyloxy)phenyl acetate
• IUPAC Traditional name: 1,2,4-benzenetriol, triacetate
• Synonyms: 1,2,4-Phenenyl triacetate; 1,2,4-Triacetoxybenzene; 1,2,4-苯三酚醋酸酯; 1,2,4-三乙酰氧基苯; 1,2,4-三乙氧基苯

Database IDs

• CAS Number: 613-03-6
• EC Number: 210-327-2
• MDL Number: MFCD00008700
• Beilstein Number: 2138876
• PubChem SID: 162244503; 24847542
• PubChem CID: 69169

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: 23.72906 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.); 98-100°C

Safety Information

• RTECS: DC4800000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3CO2)3C6H3

DETAILS

Sigma Aldrich - 132039

Packaging
100 g in poly bottle