1-[5-(2-hydroxyethyl)-2-methoxyphenyl]ethan-1-one

• ChemBase ID: 170550
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1c(c(cc(c1)CCO)C(=O)C)OC
• Canonical SMILES: OCCc1ccc(c(c1)C(=O)C)OC
• InChI: InChI=1S/C11H14O3/c1-8(13)10-7-9(5-6-12)3-4-11(10)14-2/h3-4,7,12H,5-6H2,1-2H3
• InChIKey: PMUXAPWBDFLFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-hydroxyethyl)-2-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2-hydroxyethyl)-2-methoxyphenyl]ethanone
• Synonyms: 1-[5-(2-Hydroxyethyl)-2-methoxyphenyl]ethanone

Database IDs

• CAS Number: 181115-16-2
• PubChem SID: 164226460
• PubChem CID: 22666276

CALCULATED PROPERTIES

• Acid pKa: 15.436192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8945335
• LogD (pH = 7.4): 0.8945335
• Log P: 0.8945335
• Molar Refractivity: 54.4949 cm^3
• Polarizability: 20.80775 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Dichloromethane, Diethyl Ether, Ethyl Acetat