2-phenoxyacetyl 2-phenoxyacetate

• ChemBase ID: 152539
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1ccc(cc1)OCC(=O)OC(=O)COc1ccccc1
• Canonical SMILES: O=C(OC(=O)COc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C16H14O5/c17-15(11-19-13-7-3-1-4-8-13)21-16(18)12-20-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: CCSBNBKMACZDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyacetyl 2-phenoxyacetate
• IUPAC Traditional name: 2-phenoxyacetyl 2-phenoxyacetate
• Synonyms: Phenoxyacetic anhydride; 2-Phenoxyacetic anhydride; 苯氧基乙酸酐

Database IDs

• CAS Number: 14316-61-1
• MDL Number: MFCD00059681
• Beilstein Number: 2002756
• PubChem SID: 162246684
• PubChem CID: 318938

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7212877
• LogD (pH = 7.4): 2.7212877
• Log P: 2.7212877
• Molar Refractivity: 74.0062 cm^3
• Polarizability: 29.496769 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C

Safety Information

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

Product Information

• Purity: ≥97.0% (T); 95+%
• Linear Formula: (C6H5OCH2CO)2O

DETAILS

Sigma Aldrich - 77750

Packaging
5 g in poly bottle