4-bromo-2-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 68674
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: C(=O)c1c(cc(cc1)Br)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1OC(F)(F)F)Br
• InChI: InChI=1S/C8H4BrF3O2/c9-6-2-1-5(4-13)7(3-6)14-8(10,11)12/h1-4H
• InChIKey: AXZVKHIUQLEMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 4-bromo-2-(trifluoromethoxy)benzaldehyde
• Synonyms: 4-Bromo-2-trifluoromethoxy-benzaldehyde; 4-Bromo-2-(trifluoromethoxy)benzaldehyde

Database IDs

• CAS Number: 220996-80-5
• MDL Number: MFCD12406886
• PubChem SID: 162034404
• PubChem CID: 18700087

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: 17.454832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%