5-nitro-2-[3-(trifluoromethyl)phenoxy]benzaldehyde

• ChemBase ID: 93431
• Molecular Formular: C14H8F3NO4
• Molecular Mass: 311.2128296
• Monoisotopic Mass: 311.0405424
• SMILES: O(c1cc(ccc1)C(F)(F)F)c1c(cc(cc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cc(ccc1Oc1cccc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H8F3NO4/c15-14(16,17)10-2-1-3-12(7-10)22-13-5-4-11(18(20)21)6-9(13)8-19/h1-8H
• InChIKey: AMRNMVQQJYAXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[3-(trifluoromethyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 5-nitro-2-[3-(trifluoromethyl)phenoxy]benzaldehyde
• Synonyms: 2-[3-(Trifluoromethyl)phenoxy]-5-nitrobenzaldehyde 97%

Database IDs

• MDL Number: MFCD03001331
• PubChem SID: 162080116
• PubChem CID: 2777579

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: 25.700933 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant