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

• ChemBase ID: 283272
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1c(oc(n1)CCl)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nnc(o1)CCl
• InChI: InChI=1S/C10H9ClN2O2/c1-14-8-4-2-3-7(5-8)10-13-12-9(6-11)15-10/h2-5H,6H2,1H3
• InChIKey: WQEYFJNCHQGZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36770-18-0
• MDL Number: MFCD08753714
• PubChem SID: 180668803
• PubChem CID: 12128108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4821931
• LogD (pH = 7.4): 1.4821931
• Log P: 1.4821931
• Molar Refractivity: 67.7423 cm^3
• Polarizability: 21.934244 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%; 98%