2-phenyl-4,7-dihydro-2H-1,3-dioxepine

• ChemBase ID: 139033
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1ccc(cc1)C1OCC=CCO1
• Canonical SMILES: C1=CCOC(OC1)c1ccccc1
• InChI: InChI=1S/C11H12O2/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-7,11H,8-9H2
• InChIKey: DRRPAFPCDLXMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4,7-dihydro-2H-1,3-dioxepine
• IUPAC Traditional name: 2-phenyl-4,7-dihydro-2H-1,3-dioxepine
• Synonyms: 4,7-Dihydro-2-phenyl-1,3-dioxepin; 4,7-二氢-2-苯基-1,3-二氧杂环庚

Database IDs

• CAS Number: 2568-24-3
• MDL Number: MFCD00010646
• PubChem SID: 162233284; 24858117
• PubChem CID: 260944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4836159
• LogD (pH = 7.4): 2.4836159
• Log P: 2.4836159
• Molar Refractivity: 51.7558 cm^3
• Polarizability: 19.941525 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114 °C/3.5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.11 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.543(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H12O2