2-bromo-5-(trifluoromethoxy)benzoyl chloride

• ChemBase ID: 93882
• Molecular Formular: C8H3BrClF3O2
• Molecular Mass: 303.4604296
• Monoisotopic Mass: 301.89570368
• SMILES: O=C(c1cc(ccc1Br)OC(F)(F)F)Cl
• Canonical SMILES: ClC(=O)c1cc(ccc1Br)OC(F)(F)F
• InChI: InChI=1S/C8H3BrClF3O2/c9-6-2-1-4(15-8(11,12)13)3-5(6)7(10)14/h1-3H
• InChIKey: BCSDAXGRPFTKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethoxy)benzoyl chloride
• IUPAC Traditional name: 2-bromo-5-(trifluoromethoxy)benzoyl chloride
• Synonyms: 4-Bromo-3-(chlorocarbonyl)-1-(trifluoromethoxy)benzene; 6-Bromo-3-(trifluoromethoxy)benzoyl chloride

Database IDs

• MDL Number: MFCD07368727
• PubChem SID: 162080537
• PubChem CID: 2783314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3640227
• LogD (pH = 7.4): 4.3640227
• Log P: 4.3640227
• Molar Refractivity: 47.8658 cm^3
• Polarizability: 19.461956 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive