1-{4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}ethan-1-one

• ChemBase ID: 261702
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: C(=O)(c1ccc(OCC(=C)Cl)cc1)C
• Canonical SMILES: ClC(=C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H11ClO2/c1-8(12)7-14-11-5-3-10(4-6-11)9(2)13/h3-6H,1,7H2,2H3
• InChIKey: NMELEHAOVKUUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}ethanone
• Synonyms: 1-{4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}ethan-1-one

Database IDs

• MDL Number: MFCD09928478
• PubChem SID: 164317612
• PubChem CID: 24690317

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.270035
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.341235
• LogD (pH = 7.4): 2.341235
• Log P: 2.341235
• Molar Refractivity: 56.8029 cm^3
• Polarizability: 21.853756 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.178

Product Information

• Purity: 95%