5-(oxiran-2-ylmethoxy)-2H-1,3-benzodioxole

• ChemBase ID: 263680
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O1C(C1)COc1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)OCC1CO1
• InChI: InChI=1S/C10H10O4/c1-2-9-10(14-6-13-9)3-7(1)11-4-8-5-12-8/h1-3,8H,4-6H2
• InChIKey: YETPZTCSSANWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxiran-2-ylmethoxy)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(oxiran-2-ylmethoxy)-2H-1,3-benzodioxole
• Synonyms: 5-(oxiran-2-ylmethoxy)-2H-1,3-benzodioxole

Database IDs

• MDL Number: MFCD01565858
• PubChem SID: 164319590
• PubChem CID: 13059446

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2800746
• LogD (pH = 7.4): 1.2800746
• Log P: 1.2800746
• Molar Refractivity: 47.0328 cm^3
• Polarizability: 19.006304 Å^3
• Polar Surface Area: 40.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.666

Product Information

• Purity: 95%