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

• ChemBase ID: 39957
• Molecular Formular: C15H10F3NO3S
• Molecular Mass: 341.3050096
• Monoisotopic Mass: 341.03334885
• SMILES: c1cc(cc(c1)CSc1c(cc(cc1)C=O)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H10F3NO3S/c16-15(17,18)12-3-1-2-11(6-12)9-23-14-5-4-10(8-20)7-13(14)19(21)22/h1-8H,9H2
• InChIKey: AOIPZEHALCKGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07698578
• PubChem SID: 161003264
• PubChem CID: 7062070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.752493
• LogD (pH = 7.4): 4.752493
• Log P: 4.752493
• Molar Refractivity: 83.3611 cm^3
• Polarizability: 29.740612 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%