5-phenyl-1,3,4-oxadiazole-2-carbonyl chloride

• ChemBase ID: 83128
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: o1c(nnc1c1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C9H5ClN2O2/c10-7(13)9-12-11-8(14-9)6-4-2-1-3-5-6/h1-5H
• InChIKey: BNBPFMDHCGJSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3,4-oxadiazole-2-carbonyl chloride
• IUPAC Traditional name: 5-phenyl-1,3,4-oxadiazole-2-carbonyl chloride
• Synonyms: 2-(Chlorocarbonyl)-5-phenyl-1,3,4-oxadiazole; 5-Phenyl-1,3,4-oxadiazole-2-carbonyl chloride

Database IDs

• CAS Number: 98591-60-7
• MDL Number: MFCD03086204
• PubChem SID: 162070247
• PubChem CID: 2779656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5479132
• LogD (pH = 7.4): 1.5479132
• Log P: 1.5479132
• Molar Refractivity: 62.6771 cm^3
• Polarizability: 19.549309 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-90°C

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 90%