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

• ChemBase ID: 101308
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: n1c(onc1C)c1c(C(=O)Cl)cccc1
• Canonical SMILES: Cc1noc(n1)c1ccccc1C(=O)Cl
• InChI: InChI=1S/C10H7ClN2O2/c1-6-12-10(15-13-6)8-5-3-2-4-7(8)9(11)14/h2-5H,1H3
• InChIKey: REXHKRXCNIEBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 380899-55-8
• MDL Number: MFCD09025849
• PubChem SID: 162088533
• PubChem CID: 23450116

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: 21.281973 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%