3-(2H-1,3-benzodioxol-5-yl)-5-(chloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 268584
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: n1c(noc1CCl)c1cc2c(OCO2)cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H7ClN2O3/c11-4-9-12-10(13-16-9)6-1-2-7-8(3-6)15-5-14-7/h1-3H,4-5H2
• InChIKey: VVLQMOKXVARULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(chloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(chloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-(2H-1,3-benzodioxol-5-yl)-5-(chloromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD08445372
• PubChem SID: 164324494
• PubChem CID: 16762510

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6212585
• LogD (pH = 7.4): 2.6212585
• Log P: 2.6212585
• Molar Refractivity: 67.046 cm^3
• Polarizability: 21.9449 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.211

Product Information

• Purity: 95%