3-[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione

• ChemBase ID: 100485
• Molecular Formular: C12H12ClFO2
• Molecular Mass: 242.6738832
• Monoisotopic Mass: 242.05098552
• SMILES: O=C(C)C(C(=O)C)Cc1c(cccc1Cl)F
• Canonical SMILES: CC(=O)C(C(=O)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C12H12ClFO2/c1-7(15)9(8(2)16)6-10-11(13)4-3-5-12(10)14/h3-5,9H,6H2,1-2H3
• InChIKey: FTRLVIOOYBLOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
• IUPAC Traditional name: 3-[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
• Synonyms: 3-(2-Chloro-6-fluorobenzyl)pentane-2,4-dione 97%

Database IDs

• CAS Number: 175136-74-0
• MDL Number: MFCD00052427
• PubChem SID: 162087797
• PubChem CID: 1480863

CALCULATED PROPERTIES

• Acid pKa: 3.380384
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.384702
• LogD (pH = 7.4): 1.102194
• Log P: 3.1962392
• Molar Refractivity: 60.3817 cm^3
• Polarizability: 23.123312 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: Irritant