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

• ChemBase ID: 76036
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: ClC(=O)c1cc(ccc1)c1nc(no1)C
• Canonical SMILES: Cc1noc(n1)c1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C10H7ClN2O2/c1-6-12-10(15-13-6)8-4-2-3-7(5-8)9(11)14/h2-5H,1H3
• InChIKey: OSKVPCDSIORYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915707-46-9
• MDL Number: MFCD09817467
• PubChem SID: 162040954
• PubChem CID: 24229495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.439745
• LogD (pH = 7.4): 2.4397454
• Log P: 2.4397454
• Molar Refractivity: 67.5148 cm^3
• Polarizability: 21.275427 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85°C

Safety Information

• Storage Warning: Corrosive