1-(3,4,5-trifluorophenyl)propan-1-one

• ChemBase ID: 7739
• Molecular Formular: C9H7F3O
• Molecular Mass: 188.1464896
• Monoisotopic Mass: 188.0448995
• SMILES: c1(c(c(cc(c1)C(=O)CC)F)F)F
• Canonical SMILES: CCC(=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C9H7F3O/c1-2-8(13)5-3-6(10)9(12)7(11)4-5/h3-4H,2H2,1H3
• InChIKey: VKEOHMCVBFCMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trifluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3,4,5-trifluorophenyl)propan-1-one
• Synonyms: 1-(3,4,5-Trifluorophenyl)propan-1-one; 3',4',5'-Trifluoropropiophenone 97%; 3',4',5'-Trifluoropropiophenone; 3′,4′,5′-Trifluoropropiophenone; 3′,4′,5′-三氟苯丙酮

Database IDs

• CAS Number: 220227-74-4; 220227-74-7
• MDL Number: MFCD00083530
• PubChem SID: 24883117; 160971046
• PubChem CID: 2777979

CALCULATED PROPERTIES

• Acid pKa: 16.310276
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.659535
• LogD (pH = 7.4): 2.659535
• Log P: 2.659535
• Molar Refractivity: 41.7369 cm^3
• Polarizability: 15.158032 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206-208 °C(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 1.273 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4710(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7F3O

DETAILS

Sigma Aldrich - 641405

Packaging
1 g in glass bottle