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

• ChemBase ID: 89405
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=C(c1cc(ccc1)OC)C
• Canonical SMILES: COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3
• InChIKey: BAYUSCHCCGXLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: M-methoxyacetophenone
• Synonyms: 3′-Methoxyacetophenone; 1-(3-methoxyphenyl)ethanone; m-ACETANISOLE; 1-(3-Methoxyphenyl)ethan-1-one; 3-Acetylanisole; 3'-Methoxyacetophenone 97%; 3'-Methoxyacetophenone; 3-乙酰茴香醚; 3′-甲氧基苯乙酮; 3'-甲氧基苯乙酮

Database IDs

• CAS Number: 586-37-8
• EC Number: 209-573-3
• MDL Number: MFCD00008736
• Beilstein Number: 878552
• PubChem SID: 24883503; 24897333; 162076285
• PubChem CID: 11460

CALCULATED PROPERTIES

• Acid pKa: 15.954935
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3732221
• LogD (pH = 7.4): 1.3732221
• Log P: 1.3732221
• Molar Refractivity: 42.924 cm^3
• Polarizability: 16.577415 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -7°C
• Boiling Point: 239-241 °C(lit.); 239-241°C; 239-241°C
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.094; 1.094 g/ml; 1.094 g/mL at 25 °C(lit.)
• Refractive Index: 1.5425; n20/D 1.542; n20/D 1.542(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive; Light Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: CH3OC6H4COCH3

DETAILS

MP Biomedicals - 05215378

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M9408

Packaging
25, 100 g in glass bottle