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

• ChemBase ID: 28213
• Molecular Formular: C14H8F3NO4
• Molecular Mass: 311.2128296
• Monoisotopic Mass: 311.0405424
• SMILES: c1([N+](=O)[O-])cc(C(F)(F)F)ccc1Oc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H8F3NO4/c15-14(16,17)10-3-6-13(12(7-10)18(20)21)22-11-4-1-9(8-19)2-5-11/h1-8H
• InChIKey: KXVQJYRIEXKXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
• Synonyms: 4-[2-Nitro-4-(trifluoromethyl)phenoxy]benzaldehyde

Database IDs

• MDL Number: MFCD00759331
• PubChem SID: 160991520
• PubChem CID: 882584

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: 25.701136 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false