3-bromo-4-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 93901
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: O=Cc1cc(c(cc1)OC(F)(F)F)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C8H4BrF3O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-4H
• InChIKey: OCIAOFZMQWTYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-4-(trifluoromethoxy)benzaldehyde
• Synonyms: 2-Bromo-4-formyl-alpha,alpha,alpha-trifluoroanisole; 3-Bromo-4-(trifluoromethoxy)benzaldehyde 99%

Database IDs

• CAS Number: 85366-66-1
• MDL Number: MFCD08458004
• PubChem SID: 162080556
• PubChem CID: 13150416

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: 17.45895 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon