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

• ChemBase ID: 33583
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: n1c(noc1CCl)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C10H6Cl2N2O2/c11-5-8-13-10(14-16-8)7-3-1-6(2-4-7)9(12)15/h1-4H,5H2
• InChIKey: DJELKBITKMTWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026867
• PubChem SID: 160996890
• PubChem CID: 25219290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.016926
• LogD (pH = 7.4): 3.016926
• Log P: 3.016926
• Molar Refractivity: 72.3938 cm^3
• Polarizability: 23.243935 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false