3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 251132
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c12c(OCCCO1)cccc2
• Canonical SMILES: C1COc2c(OC1)cccc2
• InChI: InChI=1S/C9H10O2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5H,3,6-7H2
• InChIKey: CBXMULHQEVXJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: 1,2-Trimethylenedioxybenzene; 3,4-Dihydro-2H-1,5-benzodioxepin; 3,4-dihydro-2H-1,5-benzodioxepine; 3,4-二氢-2H-1,5-苯并二氧环庚烷

Database IDs

• CAS Number: 7216-18-4
• MDL Number: MFCD01333457
• PubChem SID: 164307042
• PubChem CID: 81635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5463381
• LogD (pH = 7.4): 1.5463381
• Log P: 1.5463381
• Molar Refractivity: 41.8808 cm^3
• Polarizability: 16.474993 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 164°C
• Hydrophobicity(logP): 2.225

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98%