2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 93751
• Molecular Formular: C9H5BrClF3O
• Molecular Mass: 301.4876096
• Monoisotopic Mass: 299.91643912
• SMILES: Clc1c(cc(cc1)C(F)(F)F)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H5BrClF3O/c10-4-8(15)6-3-5(9(12,13)14)1-2-7(6)11/h1-3H,4H2
• InChIKey: YVTHTWZIUKRHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094501
• PubChem SID: 162080417
• PubChem CID: 2783183

CALCULATED PROPERTIES

• Acid pKa: 14.867096
• 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: 20.336546 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29°C

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Moisture Sensitive/Keep Cold