1-(4-methoxyphenoxy)propan-2-one

• ChemBase ID: 812718
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(C(=O)C)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC(=O)C
• InChI: InChI=1S/C10H12O3/c1-8(11)7-13-10-5-3-9(12-2)4-6-10/h3-6H,7H2,1-2H3
• InChIKey: IVXPKANJKOHDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenoxy)propan-2-one
• IUPAC Traditional name: 1-(4-methoxyphenoxy)propan-2-one
• Synonyms: 1-(4-METHOXYPHENOXY)-2-PROPANONE

Database IDs

• CAS Number: 6698-71-1

CALCULATED PROPERTIES

• Acid pKa: 18.27449
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4655122
• LogD (pH = 7.4): 1.4655122
• Log P: 1.4655122
• Molar Refractivity: 48.6201 cm^3
• Polarizability: 19.122126 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%