3-phenyloxolane-2,5-dione

• ChemBase ID: 149251
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1ccc(cc1)C1CC(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)CC1c1ccccc1
• InChI: InChI=1S/C10H8O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: HDFKMLFDDYWABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyloxolane-2,5-dione
• IUPAC Traditional name: 3-phenyloxolane-2,5-dione
• Synonyms: Phenylsuccinic anhydride; 3-phenyloxolane-2,5-dione; 苯基琥珀酸酐

Database IDs

• CAS Number: 1131-15-3
• MDL Number: MFCD00192395
• PubChem SID: 162243419; 24865916
• PubChem CID: 136911

CALCULATED PROPERTIES

• Acid pKa: 19.691889
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4124793
• LogD (pH = 7.4): 1.4124793
• Log P: 1.4124793
• Molar Refractivity: 45.0011 cm^3
• Polarizability: 17.81718 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 55°C; 53-55 °C(lit.); 53-55°C
• Boiling Point: 191-192 °C/12 mmHg(lit.); 191-192°C/12mm
• Hydrophobicity(logP): 1.291

Safety Information

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

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C10H8O3

DETAILS

Sigma Aldrich - 416622

Packaging
5, 25 g in glass bottle