1-cyclopropyl-2-(3-methoxyphenyl)ethan-1-one

• ChemBase ID: 242512
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(C(=O)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(=O)C1CC1
• InChI: InChI=1S/C12H14O2/c1-14-11-4-2-3-9(7-11)8-12(13)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3
• InChIKey: HTXAACPNDIKMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-(3-methoxyphenyl)ethanone
• Synonyms: 1-cyclopropyl-2-(3-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD12782296
• PubChem SID: 164298422
• PubChem CID: 61079529

CALCULATED PROPERTIES

• Acid pKa: 15.20977
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5627446
• LogD (pH = 7.4): 2.5627446
• Log P: 2.5627446
• Molar Refractivity: 54.7791 cm^3
• Polarizability: 21.393253 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.933

Product Information

• Purity: 95%