5-(4-fluorophenyl)cyclohexane-1,3-dione

• ChemBase ID: 9672
• Molecular Formular: C12H11FO2
• Molecular Mass: 206.2129432
• Monoisotopic Mass: 206.07430781
• SMILES: c1cc(ccc1C1CC(=O)CC(=O)C1)F
• Canonical SMILES: O=C1CC(CC(=O)C1)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
• InChIKey: LBTLJACXBCUFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(4-fluorophenyl)cyclohexane-1,3-dione
• Synonyms: 5-(4-Fluorophenyl)cyclohexane-1,3-dione; 5-(4-Fluorophenyl)-1,3-cyclohexanedione; 4-(3,5-Dioxocyclohex-1-yl)fluorobenzene; 5-(4-Fluorophenyl)cyclohexane-1,3-dione 95%; 5-(4-氟苯基)-1,3-环己二酮

Database IDs

• CAS Number: 55579-72-1
• MDL Number: MFCD00174037
• PubChem SID: 24878271; 160972979
• PubChem CID: 730136

CALCULATED PROPERTIES

• Acid pKa: 8.762255
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3841987
• LogD (pH = 7.4): 2.3659868
• Log P: 2.384436
• Molar Refractivity: 53.8006 cm^3
• Polarizability: 20.478676 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-178°C; 183-187°C; 186-189 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; tech
• Empirical Formula (Hill Notation): C12H11FO2

DETAILS

Sigma Aldrich - 539872

Packaging
5 g in glass bottle