3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-4-methoxybenzoyl chloride

• ChemBase ID: 33598
• Molecular Formular: C11H8Cl2N2O3
• Molecular Mass: 287.09882
• Monoisotopic Mass: 285.99119749
• SMILES: c1(nc(on1)CCl)c1cc(C(=O)Cl)ccc1OC
• Canonical SMILES: COc1ccc(cc1c1noc(n1)CCl)C(=O)Cl
• InChI: InChI=1S/C11H8Cl2N2O3/c1-17-8-3-2-6(10(13)16)4-7(8)11-14-9(5-12)18-15-11/h2-4H,5H2,1H3
• InChIKey: LEQPVJXSRHXFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-4-methoxybenzoyl chloride
• IUPAC Traditional name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-4-methoxybenzoyl chloride
• Synonyms: 3-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]-4-methoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12026874
• PubChem SID: 160996905
• PubChem CID: 25219298

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8208418
• LogD (pH = 7.4): 2.8208418
• Log P: 2.8208418
• Molar Refractivity: 78.857 cm^3
• Polarizability: 25.80508 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false