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

• ChemBase ID: 78581
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: n1c(c2ccc(cc2)C(=O)Cl)onc1C
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C10H7ClN2O2/c1-6-12-10(15-13-6)8-4-2-7(3-5-8)9(11)14/h2-5H,1H3
• InChIKey: GCORHRRKXNSGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876316-26-6
• MDL Number: MFCD08741422
• PubChem SID: 162043344
• PubChem CID: 18525854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4397452
• LogD (pH = 7.4): 2.4397454
• Log P: 2.4397454
• Molar Refractivity: 67.5148 cm^3
• Polarizability: 21.276754 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114.5-117.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%