7-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 260354
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O1C(C1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: C1COc2c(OC1)ccc(c2)C1CO1
• InChI: InChI=1S/C11H12O3/c1-4-12-9-3-2-8(11-7-14-11)6-10(9)13-5-1/h2-3,6,11H,1,4-5,7H2
• InChIKey: CFOSFSVJXZLPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 7-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: 7-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine

Database IDs

• MDL Number: MFCD09734887
• PubChem SID: 164316264
• PubChem CID: 16788120

CALCULATED PROPERTIES

• Polarizability: 20.125715 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.310357
• LogD (pH = 7.4): 1.310357
• Log P: 1.310357
• Molar Refractivity: 51.1491 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%