4-[(4-fluorophenyl)sulfanyl]-3-nitrobenzaldehyde

• ChemBase ID: 44277
• Molecular Formular: C13H8FNO3S
• Molecular Mass: 277.2709232
• Monoisotopic Mass: 277.02089234
• SMILES: c1c(ccc(c1)Sc1ccc(cc1[N+](=O)[O-])C=O)F
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)F
• InChI: InChI=1S/C13H8FNO3S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-16)7-12(13)15(17)18/h1-8H
• InChIKey: QBBNPZDYTKFNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)sulfanyl]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[(4-fluorophenyl)sulfanyl]-3-nitrobenzaldehyde
• Synonyms: 4-[(4-Fluorophenyl)sulfanyl]-3-nitrobenzenecarbaldehyde; 4-[(4-Fluorophenyl)thio]-3-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD09027121
• PubChem SID: 162049040
• PubChem CID: 9111040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9571838
• LogD (pH = 7.4): 3.9571838
• Log P: 3.9571838
• Molar Refractivity: 72.8672 cm^3
• Polarizability: 26.437216 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 152 °C; 151-152°C

Safety Information

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

Product Information

• Purity: >95%