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

• ChemBase ID: 234385
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O1C(C1)COCc1cc2c(OCO2)cc1
• Canonical SMILES: O(Cc1ccc2c(c1)OCO2)CC1CO1
• InChI: InChI=1S/C11H12O4/c1-2-10-11(15-7-14-10)3-8(1)4-12-5-9-6-13-9/h1-3,9H,4-7H2
• InChIKey: NZLSEGOANYTJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357334
• PubChem SID: 164290295
• PubChem CID: 3782761

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3135227
• LogD (pH = 7.4): 1.3135227
• Log P: 1.3135227
• Molar Refractivity: 52.1367 cm^3
• Polarizability: 20.845936 Å^3
• Polar Surface Area: 40.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.206

Product Information

• Purity: 95%