1-(2-iodophenyl)ethan-1-one

• ChemBase ID: 52459
• Molecular Formular: C8H7IO
• Molecular Mass: 246.04505
• Monoisotopic Mass: 245.95416284
• SMILES: C(=O)(C)c1c(cccc1)I
• Canonical SMILES: CC(=O)c1ccccc1I
• InChI: InChI=1S/C8H7IO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
• InChIKey: XDXCBCXNCQGZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-iodophenyl)ethan-1-one
• IUPAC Traditional name: o-iodobenzoyl; 1-(2-iodophenyl)ethanone
• Synonyms: 2′-Iodoacetophenone; 2'-Iodoacetophenone; 1-(2-Iodophenyl)ethan-1-one; 1-(2-iodophenyl)ethan-1-one; 2'-Iodoacetophenone; 2′-碘苯乙酮; 2'-碘苯乙酮

Database IDs

• CAS Number: 2142-70-3
• EC Number: 000-000-0
• MDL Number: MFCD00094998
• Beilstein Number: 2325078
• PubChem SID: 162057222; 24878488
• PubChem CID: 240431

CALCULATED PROPERTIES

• Acid pKa: 15.712598
• 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: 19.217407 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-140°C/12mm; 139-140°C/12mm
• Flash Point: 103°C; 103°C(218°F)
• Density: 1.72; 1.72 g/mL at 25 °C(lit.); 1.746
• Refractive Index: 1.618; 1.6180; n20/D 1.618(lit.)
• Hydrophobicity(logP): 2.52

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 98+%
• Linear Formula: IC6H4COCH3

DETAILS

Sigma Aldrich - 540676

Packaging
1, 5 g in glass bottle