1-[3-(trifluoromethyl)phenyl]propan-2-one

• ChemBase ID: 98614
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: O=C(Cc1cc(ccc1)C(F)(F)F)C
• Canonical SMILES: CC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3
• InChIKey: JPHQCDCEBDRIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]propan-2-one
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]propan-2-one
• Synonyms: 1-(alpha,alpha,alpha-Trifluoro-m-tolyl)-2-propanone; 3-(Trifluoromethyl)phenylacetone; 1-(α,α,α-Trifluoro-m-tolyl)-2-propanone; 3-TRIFLUOROMETHYLPHENYLACETONE; 1-(3-Trifluoromethylphenyl)-2-propanone; 1-(3-Trifluoromethylphenyl)acetone; 1-(3-Trifluoromethylphenyl)propane-2-one; 1-(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)-2-propanone.; (3-Trifluoromethyl)phenylacetone; 1-[3-(Trifluoromethyl)phenyl]propan-2-one; 3-(Trifluoromethyl)phenylacetone; 3-(三氟甲基)苯基丙酮; 3-(三氟甲基)苯丙酮; 1-(α,α,α-三氟间甲苯基)-2-丙酮

Database IDs

• CAS Number: 21906-39-8
• EC Number: 244-652-6
• MDL Number: MFCD00000397
• PubChem SID: 24851614; 162085010
• PubChem CID: 89101

CALCULATED PROPERTIES

• Acid pKa: 15.342422
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.818468
• LogD (pH = 7.4): 2.818468
• Log P: 2.818468
• Molar Refractivity: 46.8904 cm^3
• Polarizability: 17.057858 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil
• Boiling Point: 89-90 °C/0.5 mmHg(lit.); 89-90°C/0.5mm; 89-90°C/0.5mm
• Flash Point: >110°C(230°F); 192.2 °F; 89 °C; 89°C
• Density: 1.204; 1.204 g/mL at 25 °C(lit.)
• Refractive Index: 1.4580; n20/D 1.457(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 97%, may cont. up to ca 5% monohydrate
• Linear Formula: CF3C6H4CH2COCH3

DETAILS

MP Biomedicals - 05208569

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 193798

Packaging
1, 10 g in glass bottle