4-oxo-4-phenylbutanenitrile

• ChemBase ID: 141218
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1ccc(cc1)C(=O)CCC#N
• Canonical SMILES: N#CCCC(=O)c1ccccc1
• InChI: InChI=1S/C10H9NO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
• InChIKey: OSPRTYTUQJCKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-phenylbutanenitrile
• IUPAC Traditional name: 4-oxo-4-phenylbutanenitrile
• Synonyms: β-Benzoylpropionitrile; β-Cyanopropiophenone; (γ-Oxo)-benzenebutanenitrile; 2-Cyanoethyl phenyl ketone; 3-Benzoylpropionitrile; 3-Cyano-1-phenylpropan-1-one; 4-Oxo-4-phenylbutanenitrile; β-氰基苯丙酮; β-苯甲酰丙腈; (γ-氧代)-苯丁腈; 2-氰乙基苯基酮; 3-氰基-1-苯基丙-1-酮; 3-苯甲酰丙腈; 4-氧代-4-苯基丁腈

Database IDs

• CAS Number: 5343-98-6
• MDL Number: MFCD00126350
• PubChem SID: 24884900; 162235453
• PubChem CID: 138465

CALCULATED PROPERTIES

• Acid pKa: 14.507336
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.413705
• LogD (pH = 7.4): 1.4137049
• Log P: 1.413705
• Molar Refractivity: 46.3334 cm^3
• Polarizability: 17.586197 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5C(O)CH2CH2CN

DETAILS

Sigma Aldrich - 667269

Packaging
1, 5 g in glass bottle