3-phenyloxane-2,6-dione

• ChemBase ID: 144952
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1ccc(cc1)C1CCC(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)CCC1c1ccccc1
• InChI: InChI=1S/C11H10O3/c12-10-7-6-9(11(13)14-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: NVPRNSAYSSEIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyloxane-2,6-dione
• IUPAC Traditional name: 3-phenyloxane-2,6-dione
• Synonyms: 2-Phenylglutaric anhydride; 2-苯基戊二酸酐

Database IDs

• CAS Number: 2959-96-8
• EC Number: 220-991-5
• MDL Number: MFCD00006681
• PubChem SID: 162239164; 24898331
• PubChem CID: 96293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8570479
• LogD (pH = 7.4): 1.8570479
• Log P: 1.8570479
• Molar Refractivity: 49.6021 cm^3
• Polarizability: 19.652264 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C(lit.)
• Boiling Point: 218 °C/13 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95%
• Empirical Formula (Hill Notation): C11H10O3

DETAILS

Sigma Aldrich - P25205

Packaging
1, 10 g in glass bottle