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

• ChemBase ID: 260077
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: O1C(C1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)C1CO1
• InChI: InChI=1S/C9H8O3/c1-2-7-8(12-5-11-7)3-6(1)9-4-10-9/h1-3,9H,4-5H2
• InChIKey: VFUBLPWVRYNYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09730657
• PubChem SID: 164315987
• PubChem CID: 10899018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3604982
• LogD (pH = 7.4): 1.3604982
• Log P: 1.3604982
• Molar Refractivity: 41.0932 cm^3
• Polarizability: 16.453907 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%