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

• ChemBase ID: 256615
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(C(=O)CC)c(OC)cccc1
• Canonical SMILES: CCC(=O)c1ccccc1OC
• InChI: InChI=1S/C10H12O2/c1-3-9(11)8-6-4-5-7-10(8)12-2/h4-7H,3H2,1-2H3
• InChIKey: LEAJWPFHMHVEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)propan-1-one
• Synonyms: 1-(2-methoxyphenyl)propan-1-one

Database IDs

• CAS Number: 5561-92-2
• MDL Number: MFCD00048613
• PubChem SID: 164312525
• PubChem CID: 347969

CALCULATED PROPERTIES

• Molar Refractivity: 47.5509 cm^3
• Polarizability: 18.421581 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.217213
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.073758
• LogD (pH = 7.4): 2.073758
• Log P: 2.073758

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.33

Product Information

• Purity: 95%