5-nitro-2-[4-(trifluoromethyl)phenoxy]benzaldehyde

• ChemBase ID: 100067
• Molecular Formular: C14H8F3NO4
• Molecular Mass: 311.2128296
• Monoisotopic Mass: 311.0405424
• SMILES: O(c1ccc(cc1)C(F)(F)F)c1c(cc(cc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cc(ccc1Oc1ccc(cc1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H8F3NO4/c15-14(16,17)10-1-4-12(5-2-10)22-13-6-3-11(18(20)21)7-9(13)8-19/h1-8H
• InChIKey: XKPAMQPTGFMKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[4-(trifluoromethyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 5-nitro-2-[4-(trifluoromethyl)phenoxy]benzaldehyde
• Synonyms: 2-[4-(Trifluoromethyl)phenoxy]-5-nitrobenzaldehyde 97%

Database IDs

• MDL Number: MFCD00171518
• PubChem SID: 162086410
• PubChem CID: 2777580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.003868
• LogD (pH = 7.4): 4.003868
• Log P: 4.003868
• Molar Refractivity: 72.1812 cm^3
• Polarizability: 25.700853 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant