1-(3-iodo-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 76431
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: O=C(c1ccc(c(c1)I)OC)C
• Canonical SMILES: COc1ccc(cc1I)C(=O)C
• InChI: InChI=1S/C9H9IO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
• InChIKey: YDTWTLOLPFLZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-iodo-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-iodo-4-methoxyphenyl)ethanone
• Synonyms: 3′-Iodo-4′-methoxyacetophenone; 3'-Iodo-4'-methoxyacetophenone; 3′-碘-4′-甲氧基苯乙酮

Database IDs

• CAS Number: 79324-77-9
• MDL Number: MFCD02258873
• PubChem SID: 162041336; 24882427
• PubChem CID: 11011237

CALCULATED PROPERTIES

• Acid pKa: 16.175278
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3021665
• LogD (pH = 7.4): 2.3021665
• Log P: 2.3021665
• Molar Refractivity: 56.2865 cm^3
• Polarizability: 21.788147 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3ICOCH3

DETAILS

Sigma Aldrich - 631515

Packaging
5, 25 g in glass bottle