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

• ChemBase ID: 12166
• Molecular Formular: C9H6BrF3O
• Molecular Mass: 267.0425496
• Monoisotopic Mass: 265.95541147
• SMILES: C(Br)C(=O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2
• InChIKey: HEMROKPXTCOASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383-53-9
• MDL Number: MFCD00126489
• PubChem SID: 24885050; 160975473
• PubChem CID: 321979

CALCULATED PROPERTIES

• Acid pKa: 15.463008
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1315808
• LogD (pH = 7.4): 3.1315808
• Log P: 3.1315808
• Molar Refractivity: 50.1712 cm^3
• Polarizability: 18.308662 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-56 °C; 46-56°C; 50-52°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Irritant/Lachrymatory/Light Sensitive/Keep Cold
• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... PTPN6(5777)

Product Information

• Purity: 95%; 97%; TECH
• Empirical Formula (Hill Notation): C9H6BrF3O

DETAILS

Sigma Aldrich - 669466

Packaging
1, 5 g in glass bottle