1-(4-methoxyphenyl)(2H5)propan-2-one

• ChemBase ID: 172872
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1c(ccc(c1)CC(=O)C)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)C
• InChI: InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
• InChIKey: WFWKNGZODAOLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)(^2H₅)propan-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)(^2H₅)propan-2-one
• Synonyms: 4-Acetylanisole-d5; 4'-Methoxyacetophenone-d5

Database IDs

• CAS Number: 1092970-51-8
• PubChem SID: 164228782
• PubChem CID: 45039715

CALCULATED PROPERTIES

• Acid pKa: 15.819244
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7829484
• LogD (pH = 7.4): 1.7829484
• Log P: 1.7829484
• Molar Refractivity: 47.3799 cm^3
• Polarizability: 18.440115 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: Yellow Oil