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

• ChemBase ID: 51456
• Molecular Formular: C8H4BrF3O
• Molecular Mass: 253.0159696
• Monoisotopic Mass: 251.93976141
• SMILES: C(=O)(C(F)(F)F)c1ccc(cc1)Br
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)Br
• InChI: InChI=1S/C8H4BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
• InChIKey: IHGSAQHSAGRWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4-bromophenyl)-2,2,2-trifluoroethan-1-one; 4'-Bromo-2,2,2-trifluoroacetophenone; 1-(4-Bromophenyl)-2,2,2-trifluoroethan-1-one; 4'-Bromo-2,2,2-trifluoroacetophenone 99%; 4-Bromo-α,α,α-trifluoroacetophenone; 4′-Bromo-2,2,2-trifluoroacetophenone; 1-(4-Bromo-phenyl)-2,2,2-trifluoro-ethanone; 4-溴-α,α,α-三氟苯乙酮; 4′-溴-2,2,2-三氟苯乙酮

Database IDs

• CAS Number: 16184-89-7
• MDL Number: MFCD00191862
• Beilstein Number: 1956460
• PubChem SID: 24864893; 162056219
• PubChem CID: 603866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4319746
• LogD (pH = 7.4): 3.4319746
• Log P: 3.4319746
• Molar Refractivity: 45.0938 cm^3
• Polarizability: 16.644087 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-30 °C; 26-30 °C(lit.); 26-30°C; 30 - 31°C
• Boiling Point: 95 °C/4 mmHg(lit.); 95°C/4mm
• Flash Point: 204.8 °F; 96 °C; 96°C
• Density: 1.662; 1.662 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 3.079

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; ≥98.0% (GC); 95%; 96%; 97%
• Grade: purum
• Linear Formula: BrC6H4COCF3

DETAILS

Sigma Aldrich - 403229

Packaging
1, 5 g in glass bottle