1-(4-methoxyphenyl)(2,2-2H2)propan-1-one

• ChemBase ID: 173148
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1cc(ccc1C(=O)CC)OC
• 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)(2,2-^2H₂)propan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)(2,2-^2H₂)propan-1-one
• Synonyms: 1-(4-Methoxyphenyl)-1-propanone-d2; 4-Propanoylanisole-d2; Ethyl p-Methoxyphenyl Ketone-d2; NSC 11834-d2; 4'-Methoxypropiophenone-d2

Database IDs

• CAS Number: 91889-35-9
• PubChem SID: 164229058
• PubChem CID: 12342423

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: 18.41973 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Brown Oil

REFERENCES

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