4-[(3-oxobutan-2-yl)oxy]benzonitrile

• ChemBase ID: 40243
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: O(C(C(=O)C)C)c1ccc(cc1)C#N
• Canonical SMILES: CC(C(=O)C)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C11H11NO2/c1-8(13)9(2)14-11-5-3-10(7-12)4-6-11/h3-6,9H,1-2H3
• InChIKey: UHZAHWXTMDSTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-oxobutan-2-yl)oxy]benzonitrile
• IUPAC Traditional name: 4-[(3-oxobutan-2-yl)oxy]benzonitrile
• Synonyms: 4-(1-Methyl-2-oxopropoxy)benzenecarbonitrile

Database IDs

• MDL Number: MFCD00243580
• PubChem SID: 162045006
• PubChem CID: 2769054

CALCULATED PROPERTIES

• Acid pKa: 18.155622
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0480437
• LogD (pH = 7.4): 2.0480437
• Log P: 2.0480437
• Molar Refractivity: 52.3724 cm^3
• Polarizability: 20.27152 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%