4-{2-[4-(acetyloxy)phenyl]propan-2-yl}phenyl acetate

• ChemBase ID: 148663
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: CC(=O)Oc1ccc(cc1)C(C)(C)c1ccc(cc1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)C)(C)C
• InChI: InChI=1S/C19H20O4/c1-13(20)22-17-9-5-15(6-10-17)19(3,4)16-7-11-18(12-8-16)23-14(2)21/h5-12H,1-4H3
• InChIKey: NSNHONPMCQYMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(acetyloxy)phenyl]propan-2-yl}phenyl acetate
• IUPAC Traditional name: 4-{2-[4-(acetyloxy)phenyl]propan-2-yl}phenyl acetate
• Synonyms: Bisphenol A diacetate; 2,2-Bis(4-acetoxyphenyl)propane; 双酚 A 二乙酸酯; 双酚 A 双乙酯; 双酚A二乙酸酯

Database IDs

• CAS Number: 10192-62-8
• EC Number: 233-472-3
• MDL Number: MFCD00026194
• PubChem SID: 24868711; 162242838
• PubChem CID: 82437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.866628
• LogD (pH = 7.4): 3.866628
• Log P: 3.866628
• Molar Refractivity: 97.5781 cm^3
• Polarizability: 34.214573 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C; 91-94 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99+%
• Linear Formula: (CH3CO2C6H4)2C(CH3)2

DETAILS

Sigma Aldrich - 452564

包装
25 g in poly bottle