2-bromo-5-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 93858
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: Brc1ccc(cc1C=O)OC(F)(F)F
• Canonical SMILES: O=Cc1cc(ccc1Br)OC(F)(F)F
• InChI: InChI=1S/C8H4BrF3O2/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-4H
• InChIKey: LSMYXQXITTZTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 2-bromo-5-(trifluoromethoxy)benzaldehyde
• Synonyms: 4-Bromo-3-formyl-alpha,alpha,alpha-trifluoroanisole; 4-Bromo-3-formylphenyl trifluoromethyl ether; 2-Bromo-5-(trifluoromethoxy)benzaldehyde 95%

Database IDs

• CAS Number: 505084-61-7
• MDL Number: MFCD07368722
• PubChem SID: 162080516
• PubChem CID: 2783309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8856125
• LogD (pH = 7.4): 3.8856125
• Log P: 3.8856125
• Molar Refractivity: 43.3351 cm^3
• Polarizability: 17.45526 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon