3-chloro-1-(4-methoxyphenyl)propan-1-one

• ChemBase ID: 797325
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(CCCl)c1ccc(cc1)OC
• Canonical SMILES: ClCCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C10H11ClO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6-7H2,1H3
• InChIKey: FJBUZSAECLLZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(4-methoxyphenyl)propan-1-one
• Synonyms: 3-Chloro-1-(4-Methoxyphenyl)propan-1-one

Database IDs

• CAS Number: 35999-20-3

CALCULATED PROPERTIES

• Acid pKa: 15.583004
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1475787
• LogD (pH = 7.4): 2.1475787
• Log P: 2.1475787
• Molar Refractivity: 52.3766 cm^3
• Polarizability: 20.251875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%