4-hydroxy-3-phenyl-2,5-dihydrofuran-2-one

• ChemBase ID: 137384
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1ccc(cc1)C1=C(COC1=O)O
• Canonical SMILES: OC1=C(C(=O)OC1)c1ccccc1
• InChI: InChI=1S/C10H8O3/c11-8-6-13-10(12)9(8)7-4-2-1-3-5-7/h1-5,11H,6H2
• InChIKey: BDTGRWGPYLECRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-phenyl-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-hydroxy-3-phenyl-5H-furan-2-one
• Synonyms: 4-Hydroxy-3-phenyl-2(5H)-furanone; 4-羟基-3-苯基-2(5H)-呋喃酮

Database IDs

• CAS Number: 23782-85-6
• MDL Number: MFCD00012330
• PubChem SID: 162231647
• PubChem CID: 54694085

CALCULATED PROPERTIES

• Acid pKa: 6.0140853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4179072
• LogD (pH = 7.4): 0.13354893
• Log P: 1.5338565
• Molar Refractivity: 47.5918 cm^3
• Polarizability: 18.176949 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263-265 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8O3