2-bromo-1-[4-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 9166
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: c1c(ccc(c1)C(=O)CBr)OC(F)(F)F
• Canonical SMILES: BrCC(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H6BrF3O2/c10-5-8(14)6-1-3-7(4-2-6)15-9(11,12)13/h1-4H,5H2
• InChIKey: AOAGGWLQIILIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 4-(Trifluoromethoxy)phenacyl bromide; 2-Bromo-4'-(trifluoromethoxy)acetophenone; 2-Bromo-1-[4-(trifluoromethoxy)phenyl]ethan-1-one; 4-(Trifluoromethoxy)phenacyl bromide 97%; 2-Bromo-4'-(trifluoromethoxy)acetophenone; 2-bromo-1-[4-(trifluoromethoxy)phenyl]ethan-1-one; 2-Brom-4′-(trifluormethoxy)-acetophenon; 4-(Trifluoromethoxy)phenacyl bromide; 2-Bromo-4′-(trifluoromethoxy)acetophenone; 4-(三氟甲氧基)苯甲酰甲基溴; 2-溴-4′-(三氟甲氧基)苯乙酮

Database IDs

• CAS Number: 103962-10-3
• MDL Number: MFCD00052333
• PubChem SID: 24885052; 160972473
• PubChem CID: 2778691

CALCULATED PROPERTIES

• Acid pKa: 15.576335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.684844
• LogD (pH = 7.4): 3.684844
• Log P: 3.684844
• Molar Refractivity: 47.2678 cm^3
• Polarizability: 19.122066 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 48-55 °C; 48-55°C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6BrF3O2

DETAILS

Sigma Aldrich - 669474

Packaging
1, 5 g in glass bottle