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

• ChemBase ID: 44844
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1c(onc1CCl)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(n1)CCl
• InChI: InChI=1S/C10H9ClN2O2/c1-14-8-4-2-3-7(5-8)10-12-9(6-11)13-15-10/h2-5H,6H2,1H3
• InChIKey: GSWMZQIUADKXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 3-(Chloromethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole; 3-Chloromethyl-5-(3-methoxyphenyl)-1,2,4-oxadiazole; 3-(氯甲基)-5-(3-甲氧基苯基)-1,2,4-恶二唑

Database IDs

• CAS Number: 175205-62-6
• MDL Number: MFCD00084966
• PubChem SID: 162049607
• PubChem CID: 11715562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7380757
• LogD (pH = 7.4): 2.7380757
• Log P: 2.7380757
• Molar Refractivity: 67.6165 cm^3
• Polarizability: 21.934034 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-59°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 99%