1-(4-ethoxyphenyl)ethan-1-one

• ChemBase ID: 52421
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)(C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H12O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3
• InChIKey: YJFNFQHMQJCPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-ethoxyphenyl)ethanone
• Synonyms: 4'-Ethoxyacetophenone; 4′-Ethoxyacetophenone; p-ETHOXY ACETOPHENONE; 1-(4-ethoxyphenyl)ethanone; 4-Acetylphenetole; 4'-Ethoxyacetophenone; 1-(4-ethoxyphenyl)ethan-1-one; 4-乙氧基苯乙酮; 4'-乙氧基苯乙酮

Database IDs

• CAS Number: 1676-63-7; 1676-39-7
• EC Number: 216-825-6
• MDL Number: MFCD00009095
• Beilstein Number: 636783
• PubChem SID: 162057184; 24856666
• PubChem CID: 72872

CALCULATED PROPERTIES

• Acid pKa: 16.27635
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7300301
• LogD (pH = 7.4): 1.7300301
• Log P: 1.7300301
• Molar Refractivity: 47.6726 cm^3
• Polarizability: 18.419031 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C; 37-39 °C(lit.); 37-39°C
• Boiling Point: 145-146°C/13mm; 268-269 °C/758 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F; 134°C(273°F)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: C2H5OC6H4COCH3

DETAILS

MP Biomedicals - 05221732

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 275719

Packaging
25, 100 g in glass bottle