5-[chloro(phenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 282689
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(ncno1)C(c1ccccc1)Cl
• Canonical SMILES: ClC(c1ncno1)c1ccccc1
• InChI: InChI=1S/C9H7ClN2O/c10-8(9-11-6-12-13-9)7-4-2-1-3-5-7/h1-6,8H
• InChIKey: SOKJCVZWWMDDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-[chloro(phenyl)methyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD14605743
• PubChem SID: 180668220
• PubChem CID: 54595471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2481096
• LogD (pH = 7.4): 2.2481096
• Log P: 2.2481096
• Molar Refractivity: 50.2259 cm^3
• Polarizability: 18.72975 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%