1-(4-methoxyphenyl)(3,3,3-2H3)propan-1-one

• ChemBase ID: 172748
• 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)(3,3,3-^2H₃)propan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)(3,3,3-^2H₃)propan-1-one
• Synonyms: 1-(4-Methoxyphenyl)-1-propanone-d3; 1-Methoxy-4-propanoylbenzene-d3; Ethyl-d3 4-Methoxyphenyl Ketone; 4'-Methoxypropiophenone-d3

Database IDs

• CAS Number: 89717-81-7
• PubChem SID: 164228658
• PubChem CID: 12342424

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: 18.419094 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid