2-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 6431
• Molecular Formular: C9H4BrCl2F3O
• Molecular Mass: 335.9326696
• Monoisotopic Mass: 333.87746677
• SMILES: c1(cc(cc(c1C(=O)CBr)Cl)C(F)(F)F)Cl
• Canonical SMILES: BrCC(=O)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H4BrCl2F3O/c10-3-7(16)8-5(11)1-4(2-6(8)12)9(13,14)15/h1-2H,3H2
• InChIKey: MSMAFPRJZLLQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Bromo-2',6'-dichloro-4'-(trifluoromethyl)-acetophenone; 2-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethan-1-one; 2-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethan-1-one; 2,6-Dichloro-4-(trifluoromethyl)phenacyl bromide

Database IDs

• CAS Number: 175205-89-7
• MDL Number: MFCD00221016
• PubChem SID: 160969738
• PubChem CID: 2781609

CALCULATED PROPERTIES

• Acid pKa: 14.485997
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.33967
• LogD (pH = 7.4): 4.33967
• Log P: 4.33967
• Molar Refractivity: 59.7808 cm^3
• Polarizability: 22.371778 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%