2-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 100702
• Molecular Formular: C9H5BrClF3O
• Molecular Mass: 301.4876096
• Monoisotopic Mass: 299.91643912
• SMILES: O=C(c1cc(c(cc1)Cl)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C9H5BrClF3O/c10-4-8(15)5-1-2-7(11)6(3-5)9(12,13)14/h1-3H,4H2
• InChIKey: MBXJRMPJQITKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Bromo-4'-chloro-3'-(trifluoromethyl)acetophenone; 2-Bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-one; 5-(Bromoacetyl)-2-chlorobenzotrifluoride; 4-Chloro-3-(trifluoromethyl)phenacyl bromide

Database IDs

• CAS Number: 630404-09-0
• MDL Number: MFCD03094558
• PubChem SID: 162086920
• PubChem CID: 2782169

CALCULATED PROPERTIES

• Acid pKa: 15.354539
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7356255
• LogD (pH = 7.4): 3.7356255
• Log P: 3.7356255
• Molar Refractivity: 54.976 cm^3
• Polarizability: 20.338573 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Store under Argon