1-(4-chlorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 95817
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: O=C(c1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H4ClF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
• InChIKey: DYPQUENOGZXOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4-chlorophenyl)-2,2,2-trifluoroethan-1-one; 4-Chloro-α,α,α-trifluoroacetophenone; 4′-Chloro-2,2,2-trifluoroacetophenone; 1-(4-Chlorophenyl)-2,2,2-trifluoroethan-1-one; 4'-Chloro-2,2,2-trifluoroacetophenone; 4-氯-α,α,α-三氟苯乙酮; 4′-氯-2,2,2-三氟苯乙酮

Database IDs

• CAS Number: 321-37-9
• MDL Number: MFCD00018686
• Beilstein Number: 1955904
• PubChem SID: 162082466; 24847116
• PubChem CID: 67578

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2672668
• LogD (pH = 7.4): 3.2672668
• Log P: 3.2672668
• Molar Refractivity: 42.2758 cm^3
• Polarizability: 15.474515 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26 °C(lit.)
• Boiling Point: 180-183 °C(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 1.398 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.)
• Hydrophobicity(logP): 2.929

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: ClC6H4COCF3

DETAILS

Sigma Aldrich - 112860

Packaging
10 g in glass bottle