2-bromo-1-(2,6-dichloro-3-fluorophenyl)ethan-1-one

• ChemBase ID: 97415
• Molecular Formular: C8H4BrCl2FO
• Molecular Mass: 285.9251632
• Monoisotopic Mass: 283.88066033
• SMILES: O=C(c1c(c(ccc1Cl)F)Cl)CBr
• Canonical SMILES: BrCC(=O)c1c(Cl)ccc(c1Cl)F
• InChI: InChI=1S/C8H4BrCl2FO/c9-3-6(13)7-4(10)1-2-5(12)8(7)11/h1-2H,3H2
• InChIKey: QFVUFUXFUVITSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,6-dichloro-3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,6-dichloro-3-fluorophenyl)ethanone
• Synonyms: 2′,6′-Dichloro-3′-fluorophenacyl bromide; 2-Bromo-2′,6′-dichloro-3′-fluoroacetophenone; 2,6-Dichloro-3-fluorophenacyl bromide 96%; 2′,6′-二氯-3′-氟苯乙酰溴; 2-溴-2′,6′-二氯-3′-氟苯乙酮

Database IDs

• MDL Number: MFCD09038425
• PubChem SID: 162084022; 24885046
• PubChem CID: 16218222

CALCULATED PROPERTIES

• Acid pKa: 14.323542
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6045237
• LogD (pH = 7.4): 3.6045237
• Log P: 3.6045237
• Molar Refractivity: 54.0235 cm^3
• Polarizability: 20.674513 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-44 °C; 42-44°C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H4BrCl2FO

DETAILS

Sigma Aldrich - 669415

Packaging
1 g in glass bottle