1-(5-chloro-2-methoxyphenyl)propan-1-one

• ChemBase ID: 277046
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(C(=O)CC)c(ccc(c1)Cl)OC
• Canonical SMILES: CCC(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C10H11ClO2/c1-3-9(12)8-6-7(11)4-5-10(8)13-2/h4-6H,3H2,1-2H3
• InChIKey: UAXKJHNDCLNPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)propan-1-one
• Synonyms: 1-(5-chloro-2-methoxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD11617658
• PubChem SID: 164332956
• PubChem CID: 12431830

CALCULATED PROPERTIES

• Acid pKa: 16.054825
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6778026
• LogD (pH = 7.4): 2.6778026
• Log P: 2.6778026
• Molar Refractivity: 52.3557 cm^3
• Polarizability: 20.296072 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.085

Product Information

• Purity: 95%