6-(oxiran-2-yl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 259847
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O1C(C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)C1CO1
• InChI: InChI=1S/C10H10O3/c1-2-8-9(12-4-3-11-8)5-7(1)10-6-13-10/h1-2,5,10H,3-4,6H2
• InChIKey: VSBVEESOMHPIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(oxiran-2-yl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-(oxiran-2-yl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-(oxiran-2-yl)-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD09728031
• PubChem SID: 164315757
• PubChem CID: 16781333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2503972
• LogD (pH = 7.4): 1.2503972
• Log P: 1.2503972
• Molar Refractivity: 46.2837 cm^3
• Polarizability: 18.289915 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%