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

• ChemBase ID: 40403
• Molecular Formular: C14H8F3NO4
• Molecular Mass: 311.2128296
• Monoisotopic Mass: 311.0405424
• SMILES: [N+](=O)(c1c(Oc2cc(C(F)(F)F)ccc2)ccc(c1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F3NO4/c15-14(16,17)10-2-1-3-11(7-10)22-13-5-4-9(8-19)6-12(13)18(20)21/h1-8H
• InChIKey: GUZZMRYJCXHFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-[3-(trifluoromethyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 3-nitro-4-[3-(trifluoromethyl)phenoxy]benzaldehyde
• Synonyms: 3-Nitro-4-[3-(trifluoromethyl)phenoxy]benzaldehyde 97%; 3-Nitro-4-[3-(trifluoromethyl)phenoxy]-benzenecarbaldehyde; 3-nitro-4-[3-(trifluoromethyl)phenoxy]benzenecarbaldehyde

Database IDs

• MDL Number: MFCD00138749
• PubChem SID: 162045166
• PubChem CID: 2775790

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: 25.701654 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108 °C; 107-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%