4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride

• ChemBase ID: 88973
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: n1c(c2ccc(cc2)C(=O)Cl)nc(o1)C
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C10H7ClN2O2/c1-6-12-10(13-15-6)8-4-2-7(3-5-8)9(11)14/h2-5H,1H3
• InChIKey: SMBDBBBBXFXBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride
• IUPAC Traditional name: 4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride
• Synonyms: 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride 97%; 4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride

Database IDs

• CAS Number: 222541-76-6
• MDL Number: MFCD07368530
• PubChem SID: 162075859
• PubChem CID: 7164588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4397454
• LogD (pH = 7.4): 2.4397454
• Log P: 2.4397454
• Molar Refractivity: 67.6406 cm^3
• Polarizability: 21.275438 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%