3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 257415
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(noc1CCl)Cc1ccccc1
• Canonical SMILES: ClCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C10H9ClN2O/c11-7-10-12-9(13-14-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: RUERNNLQCZMFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole; 3-Benzyl-5-chloromethyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 51802-77-8
• MDL Number: MFCD08273449
• PubChem SID: 164313325
• PubChem CID: 8027132

CALCULATED PROPERTIES

• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8969376
• LogD (pH = 7.4): 2.8969376
• Log P: 2.8969376
• Molar Refractivity: 55.2143 cm^3
• Polarizability: 20.482937 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.739

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%