1-(4-methoxyphenyl)propan-1-one

• ChemBase ID: 92322
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(c1ccc(cc1)OC)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
• InChIKey: ZJVAWPKTWVFKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)propan-1-one
• Synonyms: 4′-Methoxypropiophenone; 4'-Methoxypropiophenone 99%; p-METHOXYPROPIOPHENONE; 4-Propionylanisole; 4'-Methoxypropiophenone; 1-(4-Methoxyphenyl)-1-propanone; 4-Propanoylanisole; Ethyl p-Methoxyphenyl Ketone; NSC 11834; 4'-Methoxypropiophenone; 4'-甲氧基苯丙酮

Database IDs

• CAS Number: 121-97-1
• EC Number: 204-512-7
• MDL Number: MFCD00009310
• Beilstein Number: 907733
• PubChem SID: 24896733; 162079020
• PubChem CID: 67144

CALCULATED PROPERTIES

• Acid pKa: 16.866444
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.073758
• LogD (pH = 7.4): 2.073758
• Log P: 2.073758
• Molar Refractivity: 47.5509 cm^3
• Polarizability: 18.419014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29 °C(lit.); 27-29°C; 27-29°C
• Boiling Point: 273-275 °C(lit.); 273-275°C; 273-275°C
• Flash Point: 141.8 °F; 61 °C; 61°C; 62°C(143°F)
• Density: 0.937; 0.937 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.5465; n20/D 1.5465(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: ≥99%; 99%
• Linear Formula: CH3OC6H4COC2H5

DETAILS

MP Biomedicals - 05206491

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M24809

Packaging
5, 25 g in glass bottle

REFERENCES

• Smith, H., et al.: Med. Chem., 3, 135 (2007)
• Trogden, B., et al.: Bioorg. Med. Chem. Lett., 19, 485 (2007)