2-benzoylbenzonitrile

• ChemBase ID: 146918
• Molecular Formular: C14H9NO
• Molecular Mass: 207.22736
• Monoisotopic Mass: 207.06841391
• SMILES: c1ccc(cc1)C(=O)c1ccccc1C#N
• Canonical SMILES: N#Cc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C14H9NO/c15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11/h1-9H
• InChIKey: XPBIJHFBORWDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoylbenzonitrile
• IUPAC Traditional name: 2-benzoylbenzonitrile
• Synonyms: 2-Benzoylbenzonitrile; 2-Cyanobenzophenone; 2-苯甲酰苯甲腈; 2-氰基二苯甲酮

Database IDs

• CAS Number: 37774-78-0
• MDL Number: MFCD00672032
• PubChem SID: 24873528; 162241110
• PubChem CID: 3652775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.288695
• LogD (pH = 7.4): 3.288695
• Log P: 3.288695
• Molar Refractivity: 62.3551 cm^3
• Polarizability: 23.830486 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-87 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: NCC6H4OCC6H5

DETAILS

Sigma Aldrich - 510726

Packaging
1 g in glass bottle