1-(4-phenylphenyl)ethan-1-one

• ChemBase ID: 107908
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: CC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3
• InChIKey: QCZZSANNLWPGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylphenyl)ethan-1-one
• IUPAC Traditional name: 4-acetylbiphenyl
• Synonyms: 4-ACETYLBIPHENYL; 4-Biphenyl methyl ketone; 4-Phenylacetophenone; 4-Acetylbiphenyl; 4-Biphenylyl methyl ketone; 4'-Phenylacetophenone; 4-苯基苯乙酮; 联苯单乙酮; 4-乙酰联苯; 4-乙酰基联苯

Database IDs

• CAS Number: 92-91-1
• EC Number: 202-202-6
• MDL Number: MFCD00008749
• Beilstein Number: 1101615
• PubChem SID: 24845113; 24847504; 162089117
• PubChem CID: 7113

CALCULATED PROPERTIES

• Acid pKa: 16.092228
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1781187
• LogD (pH = 7.4): 3.1781187
• Log P: 3.1781187
• Molar Refractivity: 61.597 cm^3
• Polarizability: 25.145803 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118 °C(lit.); 117-123°C; 118-122 °C
• Boiling Point: 168°C/8mm

Safety Information

• RTECS: AM9662502
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 98%
• Grade: purum
• Linear Formula: C6H5C6H4COCH3

DETAILS

MP Biomedicals - 05205437

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122726

Packaging
25 g in poly bottle