5-(2-chloro-6-fluorophenyl)-3-hydroxycyclohex-2-en-1-one

• ChemBase ID: 53936
• Molecular Formular: C12H10ClFO2
• Molecular Mass: 240.6580032
• Monoisotopic Mass: 240.03533546
• SMILES: C1(=O)C=C(CC(C1)c1c(cccc1F)Cl)O
• Canonical SMILES: OC1=CC(=O)CC(C1)c1c(F)cccc1Cl
• InChI: InChI=1S/C12H10ClFO2/c13-10-2-1-3-11(14)12(10)7-4-8(15)6-9(16)5-7/h1-3,6-7,15H,4-5H2
• InChIKey: KMNJRLQVFJOHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-6-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
• IUPAC Traditional name: 5-(2-chloro-6-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
• Synonyms: 5-(2-Chloro-6-fluoro-phenyl)-3-hydroxy-cyclohex-2-enone

Database IDs

• CAS Number: 175136-88-6
• MDL Number: MFCD16170343
• PubChem SID: 162058699
• PubChem CID: 45588526

CALCULATED PROPERTIES

• Acid pKa: 7.610547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8234801
• LogD (pH = 7.4): 2.6185195
• Log P: 2.826833
• Molar Refractivity: 61.0518 cm^3
• Polarizability: 22.702082 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%