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

• ChemBase ID: 28214
• Molecular Formular: C15H10F3NO5
• Molecular Mass: 341.2388096
• Monoisotopic Mass: 341.05110709
• SMILES: c1([N+](=O)[O-])c(Oc2c(cc(C=O)cc2)OC)ccc(C(F)(F)F)c1
• Canonical SMILES: O=Cc1ccc(c(c1)OC)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C15H10F3NO5/c1-23-14-6-9(8-20)2-4-13(14)24-12-5-3-10(15(16,17)18)7-11(12)19(21)22/h2-8H,1H3
• InChIKey: OSAFDLLORPBBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
• Synonyms: 3-Methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-benzaldehyde

Database IDs

• MDL Number: MFCD01066248
• PubChem SID: 160991521
• PubChem CID: 870691

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8461967
• LogD (pH = 7.4): 3.8461967
• Log P: 3.8461967
• Molar Refractivity: 78.6444 cm^3
• Polarizability: 28.267212 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false