4-benzoylbenzonitrile

• ChemBase ID: 107065
• Molecular Formular: C14H9NO
• Molecular Mass: 207.22736
• Monoisotopic Mass: 207.06841391
• SMILES: O=C(c1ccccc1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H9NO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H
• InChIKey: YSZWJJANSNFQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylbenzonitrile
• IUPAC Traditional name: 4-benzoylbenzonitrile
• Synonyms: 4-CYANOBENZOPHENONE; 4-Benzoylbenzonitrile; 4-Cyanobenzophenone; Benzophenone-4-carbonitrile; 4-苯甲酰苯甲腈; 4-氰基苯并苯基酮; 4-氰基苯甲酮

Database IDs

• CAS Number: 1503-49-7
• EC Number: 216-126-6
• MDL Number: MFCD00016382
• Beilstein Number: 641181
• PubChem SID: 162088322; 24873502
• PubChem CID: 73921

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: 23.82825 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C(lit.); 110-114°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: NCC6H4OCC6H5

DETAILS

MP Biomedicals - 05202417

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 510440

Packaging
1 g in glass bottle