1-[2-(propan-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 27494
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(OC(C)C)cccc1)C(=O)C
• Canonical SMILES: CC(Oc1ccccc1C(=O)C)C
• InChI: InChI=1S/C11H14O2/c1-8(2)13-11-7-5-4-6-10(11)9(3)12/h4-8H,1-3H3
• InChIKey: YFKLYHKKDVPRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(2-isopropoxyphenyl)ethanone
• Synonyms: 1-(2-Isopropoxyphenyl)ethanone

Database IDs

• CAS Number: 70201-54-6
• MDL Number: MFCD01923827
• PubChem SID: 160990801
• PubChem CID: 4158483

CALCULATED PROPERTIES

• Acid pKa: 15.620644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.146605
• LogD (pH = 7.4): 2.146605
• Log P: 2.146605
• Molar Refractivity: 52.0914 cm^3
• Polarizability: 20.264622 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false