1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione

• ChemBase ID: 34967
• Molecular Formular: C10H6ClF3O2
• Molecular Mass: 250.6016496
• Monoisotopic Mass: 250.00084177
• SMILES: C(=O)(CC(=O)c1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CC(=O)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
• InChIKey: LJHFYVKVIIMXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione
• IUPAC Traditional name: 1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione
• Synonyms: 1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione; 1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione; 4'-Chloro-2-(trifluoroacetyl)acetophenone; 1-(4-Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione; 1-(4-氯苯基)-4,4,4-三氟丁烷-1,3-二酮

Database IDs

• CAS Number: 18931-60-7
• MDL Number: MFCD00511276
• PubChem SID: 24880754; 160998274
• PubChem CID: 2773832

CALCULATED PROPERTIES

• Acid pKa: 7.5578637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4853384
• LogD (pH = 7.4): 3.2600863
• Log P: 3.4891207
• Molar Refractivity: 52.171 cm^3
• Polarizability: 19.252155 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 61 °C; 60-64 °C(lit.); 60-64°C

Safety Information

• Storage Warning: Harmful/Irritant; 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%
• Empirical Formula (Hill Notation): C10H6ClF3O2

DETAILS

Sigma Aldrich - 574708

Packaging
1 g in glass bottle