2-[4-(3,3-dimethyl-2-oxoazetidin-1-yl)phenyl]acetonitrile

• ChemBase ID: 42590
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: N1(CC(C1=O)(C)C)c1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)N1CC(C1=O)(C)C
• InChI: InChI=1S/C13H14N2O/c1-13(2)9-15(12(13)16)11-5-3-10(4-6-11)7-8-14/h3-6H,7,9H2,1-2H3
• InChIKey: NVFVZZNHSHUZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,3-dimethyl-2-oxoazetidin-1-yl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(3,3-dimethyl-2-oxoazetidin-1-yl)phenyl]acetonitrile
• Synonyms: 2-[4-(3,3-Dimethyl-2-oxo-1-azetanyl)phenyl]-acetonitrile; 2-[4-(3,3-dimethyl-2-oxo-1-azetanyl)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD00793454
• PubChem SID: 162047353
• PubChem CID: 1488677

CALCULATED PROPERTIES

• Acid pKa: 14.122937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8080617
• LogD (pH = 7.4): 1.8080617
• Log P: 1.8080617
• Molar Refractivity: 61.5396 cm^3
• Polarizability: 23.521244 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%