3-bromo-4-(trifluoromethoxy)benzoyl chloride

• ChemBase ID: 97817
• Molecular Formular: C8H3BrClF3O2
• Molecular Mass: 303.4604296
• Monoisotopic Mass: 301.89570368
• SMILES: ClC(=O)c1cc(c(cc1)OC(F)(F)F)Br
• Canonical SMILES: Brc1cc(ccc1OC(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C8H3BrClF3O2/c9-5-3-4(7(10)14)1-2-6(5)15-8(11,12)13/h1-3H
• InChIKey: NCUJEFXFJWHBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(trifluoromethoxy)benzoyl chloride
• IUPAC Traditional name: 3-bromo-4-(trifluoromethoxy)benzoyl chloride
• Synonyms: 2-Bromo-4-(chlorocarbonyl)-alpha,alpha,alpha-trifluoroanisole; 3-Bromo-4-(trifluoromethoxy)benzoyl chloride

Database IDs

• CAS Number: 85366-63-8
• MDL Number: MFCD19441789
• PubChem SID: 162084357
• PubChem CID: 18185838

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: 19.465181 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon