1-(4-iodophenyl)ethan-1-one

• ChemBase ID: 8031
• Molecular Formular: C8H7IO
• Molecular Mass: 246.04505
• Monoisotopic Mass: 245.95416284
• SMILES: O=C(C)c1ccc(cc1)I
• Canonical SMILES: CC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
• InChIKey: JZJWCDQGIPQBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-iodo-phenyl)-ethanone
• Synonyms: 1-(4-Iodophenyl)ethan-1-one; 1-(4-Iodophenyl)-1-oxoethane; 4′-Iodoacetophenone; 4'-Iodoacetophenone; 4'-Iodoacetophenone; 1-(4-iodophenyl)ethanone; 4′-碘苯乙酮; 4'-碘苯乙酮

Database IDs

• CAS Number: 13329-40-3
• EC Number: 236-372-8
• MDL Number: MFCD00045320
• Beilstein Number: 1857412
• PubChem SID: 160971338; 24861945
• PubChem CID: 72869

CALCULATED PROPERTIES

• Acid pKa: 16.06177
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.459838
• LogD (pH = 7.4): 2.459838
• Log P: 2.459838
• Molar Refractivity: 49.8233 cm^3
• Polarizability: 19.213692 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.); 82-84°C; 82-84°C; 85-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: IC6H4COCH3

DETAILS

Sigma Aldrich - 357804

Packaging
25 g in poly bottle
5 g in glass bottle
Application
Convenient substrate for palladium-catalyzed coupling reactions.1 Used in the synthesis of quinoline-based potential anticancer agents.2