4-chloro-1-(2,4-dimethoxyphenyl)butan-1-one

• ChemBase ID: 86994
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: O=C(c1c(cc(cc1)OC)OC)CCCCl
• Canonical SMILES: ClCCCC(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C12H15ClO3/c1-15-9-5-6-10(12(8-9)16-2)11(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: XWCCYSWTIUDHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(2,4-dimethoxyphenyl)butan-1-one
• IUPAC Traditional name: 4-chloro-1-(2,4-dimethoxyphenyl)butan-1-one
• Synonyms: 4-chloro-1-(2,4-dimethoxyphenyl)butan-1-one

Database IDs

• CAS Number: 80269-97-2
• MDL Number: MFCD00018991
• PubChem SID: 162074110
• PubChem CID: 98739

CALCULATED PROPERTIES

• Acid pKa: 15.755376
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2785685
• LogD (pH = 7.4): 2.2785685
• Log P: 2.2785685
• Molar Refractivity: 63.5948 cm^3
• Polarizability: 24.62755 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH