2-(3-benzoylphenyl)propanenitrile

• ChemBase ID: 149992
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: CC(C#N)c1cccc(c1)C(=O)c1ccccc1
• Canonical SMILES: N#CC(c1cccc(c1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3
• InChIKey: RGYOCHMZSLUCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzoylphenyl)propanenitrile
• IUPAC Traditional name: 2-(3-benzoylphenyl)propanenitrile
• Synonyms: 2-(3-Benzoylphenyl)propionitrile; 2-(3-苯甲酰基苯基)-丙腈

Database IDs

• CAS Number: 42872-30-0
• EC Number: 255-982-5
• MDL Number: MFCD00044435
• PubChem SID: 24851754; 162244154
• PubChem CID: 39325

CALCULATED PROPERTIES

• Acid pKa: 13.7878
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6712823
• LogD (pH = 7.4): 3.671282
• Log P: 3.6712823
• Molar Refractivity: 71.4949 cm^3
• Polarizability: 27.364323 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-53 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: CY1693000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CH3CH(C6H4COC6H5)CN

DETAILS

Sigma Aldrich - 196347

Packaging
25 g in glass bottle