5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-ol

• ChemBase ID: 53642
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: o1c(nnc1Cc1ccc(Cl)cc1)O
• Canonical SMILES: Clc1ccc(cc1)Cc1nnc(o1)O
• InChI: InChI=1S/C9H7ClN2O2/c10-7-3-1-6(2-4-7)5-8-11-12-9(13)14-8/h1-4H,5H2,(H,12,13)
• InChIKey: NXINMZRUERWNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-ol
• Synonyms: 5-[(4-Chlorophenyl)methyl]-1,3,4-oxadiazol-2-ol

Database IDs

• CAS Number: 34547-04-1
• MDL Number: MFCD17392925
• PubChem SID: 162058405
• PubChem CID: 21822707

CALCULATED PROPERTIES

• Acid pKa: 3.7704167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76770014
• LogD (pH = 7.4): 0.6544636
• Log P: 1.8968195
• Molar Refractivity: 52.4052 cm^3
• Polarizability: 19.364714 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%