4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzonitrile

• ChemBase ID: 42934
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: n1c(noc1c1ccc(C#N)cc1)C(C)(C)C
• Canonical SMILES: N#Cc1ccc(cc1)c1onc(n1)C(C)(C)C
• InChI: InChI=1S/C13H13N3O/c1-13(2,3)12-15-11(17-16-12)10-6-4-9(8-14)5-7-10/h4-7H,1-3H3
• InChIKey: XJCNCHBSTYIKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzonitrile
• IUPAC Traditional name: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzonitrile
• Synonyms: 4-[3-(tert-butyl)-1,2,4-oxadiazol-5-yl]benzenecarbonitrile; 4-[3-(tert-Butyl)-1,2,4-oxadiazol-5-yl]-benzenecarbonitrile

Database IDs

• MDL Number: MFCD11840967
• PubChem SID: 162047697
• PubChem CID: 40148020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9861379
• LogD (pH = 7.4): 3.986138
• Log P: 3.986138
• Molar Refractivity: 75.8241 cm^3
• Polarizability: 24.830261 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%