1-(3-iodophenyl)ethan-1-one

• ChemBase ID: 8032
• Molecular Formular: C8H7IO
• Molecular Mass: 246.04505
• Monoisotopic Mass: 245.95416284
• SMILES: c1cc(cc(c1)C(=O)C)I
• Canonical SMILES: Ic1cccc(c1)C(=O)C
• InChI: InChI=1S/C8H7IO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
• InChIKey: IWLHOUBDKCKJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-iodophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-iodophenyl)ethanone
• Synonyms: 3'-Iodo Acetophenone; 3′-Iodoacetophenone; 3'-Iodoacetophenone; 1-(3-Iodophenyl)ethanone; 3′-碘苯乙酮

Database IDs

• CAS Number: 14452-30-3
• MDL Number: MFCD00060283
• PubChem SID: 24885621; 160971339
• PubChem CID: 84449

CALCULATED PROPERTIES

• Acid pKa: 15.987413
• 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: 19.213907 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107 °C/1 mmHg; 98°C/1mm
• Flash Point: >110 °C; >230 °F
• Density: 1.767 g/mL at 25 °C; 1.78
• Refractive Index: n/D 1.6247

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: IC6H4COCH3

DETAILS

Sigma Aldrich - 681164

Packaging
5 g in glass bottle