3,5-dihydro-2H-1,4-benzodioxepin-5-one

• ChemBase ID: 302352
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c1ccc2c(c1)C(=O)OCCO2
• Canonical SMILES: O=C1OCCOc2c1cccc2
• InChI: InChI=1S/C9H8O3/c10-9-7-3-1-2-4-8(7)11-5-6-12-9/h1-4H,5-6H2
• InChIKey: PYVNMBGWXYJCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydro-2H-1,4-benzodioxepin-5-one
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxepin-5-one
• Synonyms: 2,3-Dihydro-5H-1,4-benzodioxepin-5-one; 2,3-二氢-5H-1,4-苯并二氧蒎-5-酮

Database IDs

• CAS Number: 22891-52-7
• MDL Number: MFCD00236035
• Beilstein Number: 4464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4475266
• LogD (pH = 7.4): 1.4475266
• Log P: 1.4475266
• Molar Refractivity: 42.5775 cm^3
• Polarizability: 16.55663 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C
• Boiling Point: 178-184°C/15mm
• Refractive Index: 1.5580

Safety Information

• RTECS: DF4725800
• TSCA Listed: 否

Product Information

• Purity: 98%