1-(5-chloro-2-ethoxyphenyl)ethan-1-one

• ChemBase ID: 276812
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(C(=O)C)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1C(=O)C)Cl
• InChI: InChI=1S/C10H11ClO2/c1-3-13-10-5-4-8(11)6-9(10)7(2)12/h4-6H,3H2,1-2H3
• InChIKey: CUJSSHKRAGBRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-ethoxyphenyl)ethanone
• Synonyms: 1-(5-chloro-2-ethoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD10485792
• PubChem SID: 164332722
• PubChem CID: 24225940

CALCULATED PROPERTIES

• Acid pKa: 15.463109
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3340747
• LogD (pH = 7.4): 2.3340747
• Log P: 2.3340747
• Molar Refractivity: 52.4774 cm^3
• Polarizability: 20.296135 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.085

Product Information

• Purity: 95%