3-nitro-4-{[3-(trifluoromethyl)phenyl]sulfanyl}benzaldehyde

• ChemBase ID: 39956
• Molecular Formular: C14H8F3NO3S
• Molecular Mass: 327.2784296
• Monoisotopic Mass: 327.01769878
• SMILES: c1(c(Sc2cc(ccc2)C(F)(F)F)ccc(c1)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F3NO3S/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: ZLWIWPAQMKICRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-{[3-(trifluoromethyl)phenyl]sulfanyl}benzaldehyde
• IUPAC Traditional name: 3-nitro-4-{[3-(trifluoromethyl)phenyl]sulfanyl}benzaldehyde
• Synonyms: 3-Nitro-4-{[3-(trifluoromethyl)phenyl]-sulfanyl}benzenecarbaldehyde; 3-Nitro-4-{[3-(trifluoromethyl)phenyl]sulphanyl}benzaldehyde; 3-nitro-4-{[3-(trifluoromethyl)phenyl]sulfanyl}benzenecarbaldehyde

Database IDs

• MDL Number: MFCD04117782
• PubChem SID: 161003263
• PubChem CID: 2782964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6923304
• LogD (pH = 7.4): 4.6923304
• Log P: 4.6923304
• Molar Refractivity: 78.6245 cm^3
• Polarizability: 27.92336 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

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

Product Information

• Purity: >95%