2-bromo-1-(2,4-difluorophenyl)ethan-1-one

• ChemBase ID: 16360
• Molecular Formular: C8H5BrF2O
• Molecular Mass: 235.0255064
• Monoisotopic Mass: 233.94918322
• SMILES: C(=O)(CBr)c1c(cc(cc1)F)F
• Canonical SMILES: BrCC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C8H5BrF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
• InChIKey: CSGDTHXBRAAOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,4-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,4-difluorophenyl)ethanone
• Synonyms: 2-Bromo-1-(2,4-difluorophenyl)ethanone; 2,4-Difluorophenacyl Bromide; 2-Bromo-2',4'-difluoroacetophenone; 2-Bromo-1-(2,4-difluorophenyl)ethan-1-one; 2,4-Difluorophenacyl bromide 98%; 2-Bromo-2′,4′-difluoroacetophenone; 2-Bromo-2',4'-difluoroacetophenone; 2-溴-2′,4′-二氟苯乙酮

Database IDs

• CAS Number: 102429-07-2
• MDL Number: MFCD00142822
• PubChem SID: 160979667; 24881558
• PubChem CID: 2774185

CALCULATED PROPERTIES

• Acid pKa: 14.749829
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5391362
• LogD (pH = 7.4): 2.5391362
• Log P: 2.5391362
• Molar Refractivity: 44.6303 cm^3
• Polarizability: 16.52956 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35 °C(lit.); 31-35°C
• Flash Point: 123.8 °F; 51 °C; 51°C

Safety Information

• Storage Warning: Highly Flammable/Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-22-34
• Safety Statements: 16-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2925 4.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: C6H3(F2)COCH2Br

DETAILS

Sigma Aldrich - 595152

Packaging
1, 5 g in glass bottle