1-[4-(4-acetylphenyl)phenyl]ethan-1-one

• ChemBase ID: 8088
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: CC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H14O2/c1-11(17)13-3-7-15(8-4-13)16-9-5-14(6-10-16)12(2)18/h3-10H,1-2H3
• InChIKey: YSTSBXDVNKYPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-acetylphenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-acetylphenyl)phenyl]ethanone
• Synonyms: [1,1'-Biphenyl-4,4'-diyl]diethan-1-one; 4,4'-Diacetylbiphenyl 98%; 4,4′-Diacetylbiphenyl; 4,4'-Diacetylbiphenyl; 4,4'-Diacetylbiphenyl; 4,4′-二乙酰联苯; 4,4'-二乙酰联苯

Database IDs

• CAS Number: 787-69-9
• MDL Number: MFCD00017248
• PubChem SID: 24853485; 160971395
• PubChem CID: 301558

CALCULATED PROPERTIES

• Acid pKa: 15.776595
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7357662
• LogD (pH = 7.4): 2.7357662
• Log P: 2.7357662
• Molar Refractivity: 71.9998 cm^3
• Polarizability: 28.808727 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193°C; 193-194°C; 193-195 °C(lit.); 194°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 50/53
• Safety Statements: 26-37; 60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H400
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3COC6H4C6H4COCH3

DETAILS

Sigma Aldrich - 225258

Packaging
1 g in glass bottle