1-[3-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 9879
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: c1cc(cc(c1)C(=O)C)OC(F)(F)F
• Canonical SMILES: CC(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-5H,1H3
• InChIKey: UYHTUQHYGKAYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 3'-(Trifluoromethoxy)acetophenone; 3'-(Trifluoromethoxy)acetophenone 98%; 3'-(Trifluoromethoxy)acetophenone; 3′-(Trifluoromethoxy)acetophenone; 1-[3-(trifluoromethoxy)phenyl]ethan-1-one; 1-(3-(Trifluoromethoxy)phenyl)ethanone; 3'-(三氟甲氧基)苯乙酮; 3′-(三氟甲氧基)苯乙酮

Database IDs

• CAS Number: 170141-63-6
• MDL Number: MFCD00042403
• Beilstein Number: 1873998; 6196333
• PubChem SID: 24863083; 160973186
• PubChem CID: 737161

CALCULATED PROPERTIES

• Acid pKa: 15.912464
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.962005
• LogD (pH = 7.4): 2.962005
• Log P: 2.962005
• Molar Refractivity: 39.5311 cm^3
• Polarizability: 16.036093 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49-51°C/13mm; 49-51°C/13mm; 55°C/5mm
• Flash Point: 182 °F; 83 °C; 83°C; 83°C(181°F)
• Density: 1.285; 1.285 g/mL at 25 °C(lit.)
• Refractive Index: 1.4515; 1.452; 1.4520; n20/D 1.452(lit.)
• Hydrophobicity(logP): 2.91

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3OC6H4COCH3

DETAILS

Sigma Aldrich - 370657

Packaging
1 g in glass bottle