1-[5-(2,4,6-trichlorophenyl)furan-2-yl]ethan-1-one

• ChemBase ID: 101572
• Molecular Formular: C12H7Cl3O2
• Molecular Mass: 289.54178
• Monoisotopic Mass: 287.9511625
• SMILES: c1(c2c(cc(cc2Cl)Cl)Cl)oc(cc1)C(=O)C
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)c1ccc(o1)C(=O)C
• InChI: InChI=1S/C12H7Cl3O2/c1-6(16)10-2-3-11(17-10)12-8(14)4-7(13)5-9(12)15/h2-5H,1H3
• InChIKey: IQLZTACJEWBDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,4,6-trichlorophenyl)furan-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(2,4,6-trichlorophenyl)furan-2-yl]ethanone
• Synonyms: 1-[5-(2,4,6-trichlorophenyl)-2-furyl]ethan-1-one

Database IDs

• CAS Number: 671192-08-8
• MDL Number: MFCD00099650
• PubChem SID: 162088375
• PubChem CID: 2806158

CALCULATED PROPERTIES

• Acid pKa: 14.383023
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9705005
• LogD (pH = 7.4): 3.9705005
• Log P: 3.9705005
• Molar Refractivity: 68.2798 cm^3
• Polarizability: 27.576952 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%