1-(3-bromophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97627
• Molecular Formular: C8H4BrF3O
• Molecular Mass: 253.0159696
• Monoisotopic Mass: 251.93976141
• SMILES: O=C(c1cccc(c1)Br)C(F)(F)F
• Canonical SMILES: Brc1cccc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
• InChIKey: JOKNUXPHMQZTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3-bromophenyl)-2,2,2-trifluoroethanone
• Synonyms: 3-Brom-α,α,α-trifluoracetophenon; 3-Bromo-α,α,α-trifluoroacetophenone; 3′-Bromo-2,2,2-trifluoroacetophenone; 1-(3-Bromophenyl)-2,2,2-trifluoroethan-1-one; 3'-Bromo-2,2,2-trifluoroacetophenone 98%; 3-溴-α,α,α-三氟苯乙酮; 3′-溴-2,2,2-三氟苯乙酮

Database IDs

• CAS Number: 655-26-5
• MDL Number: MFCD00511232
• Beilstein Number: 2329910
• PubChem SID: 162084222
• PubChem CID: 14647442

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: 16.644262 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C/15mm
• Density: 1.637 g/mL at 25 °C
• Refractive Index: n20/D 1.504

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; ≥97.0% (GC); 97%
• Empirical Formula (Hill Notation): C8H4BrF3O

DETAILS

Sigma Aldrich - 689238

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 715743

Packaging
1 g in glass bottle