4,4,4-trifluoro-1-(naphthalen-2-yl)butane-1,3-dione

• ChemBase ID: 8095
• Molecular Formular: C14H9F3O2
• Molecular Mass: 266.2152696
• Monoisotopic Mass: 266.05546419
• SMILES: c1ccc2c(c1)cc(cc2)C(=O)CC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
• InChIKey: WVVLURYIQCXPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-(naphthalen-2-yl)butane-1,3-dione
• IUPAC Traditional name: 4,4,4-trifluoro-1-(naphthalen-2-yl)butane-1,3-dione
• Synonyms: 2-(Trifluoroacetoacetyl)naphthalene; 1-(2-Naphthoyl)-3,3,3-trifluoroacetone; 4,4,4-Trifluoro-3-oxo-2′-butyronaphthone; 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione; 1-(Naphth-2-yl)-4,4,4-trifluorobutane-1,3-dione; 2-(4,4,4-Trifluoroacetoacetyl)naphthalene; 3-(2-Naphthoyl)-1,1,1-trifluoroacetone 98%; 4,4,4-trifluoro-1-(2-naphthyl)butane-1,3-dione; 1-(2-Naphthoyl)-3,3,3-trifluoroacetone; 4,4,4-Trifluoro-3-oxo-2′-butyronaphthone; 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione; 1-(2-萘甲酰基 )-3,3,3-三氟丙酮; 4,4,4-三氟-1-2-萘-1,3-丁烷二酮; 1-(2-萘甲酰基)-3,3,3-三氟丙酮; 4,4,4-三氟-1-(2-萘基)-1,3-丁二酮; 4,4,4-三氟-1-2-萘-1,3-丁烷二酮; 4,4,4-三氟-1-(2-萘基)-1,3-丁二酮

Database IDs

• CAS Number: 893-33-4
• MDL Number: MFCD00054501
• Beilstein Number: 1981085
• PubChem SID: 160971402; 24861184; 24889517
• PubChem CID: 70179

CALCULATED PROPERTIES

• Acid pKa: 7.861347
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.872668
• LogD (pH = 7.4): 3.7457147
• Log P: 3.8745527
• Molar Refractivity: 63.8164 cm^3
• Polarizability: 24.500553 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; chloroform: soluble; DMF: soluble
• Melting Point: 70-72 °C(lit.); 70-72°C; 74°C; 74-76°C
• Fluorescence: λex 334 nm; λem 483 nm in methanol

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 97%; 98+%; 99%
• Grade: for fluorescence
• Linear Formula: C10H7COCH2COCF3

DETAILS

Sigma Aldrich - 343633

Packaging
5 g in glass bottle