2-(benzylsulfanyl)-5-nitrobenzaldehyde

• ChemBase ID: 44224
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: c1(ccc(c(c1)C=O)SCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1SCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO3S/c16-9-12-8-13(15(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: COWMUQNZNYZPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-(benzylsulfanyl)-5-nitrobenzaldehyde
• Synonyms: 2-(Benzylthio)-5-nitrobenzaldehyde; 2-(Benzylsulfanyl)-5-nitrobenzenecarbaldehyde

Database IDs

• CAS Number: 175278-43-0
• MDL Number: MFCD00173709
• PubChem SID: 162048987
• PubChem CID: 22742280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8746448
• LogD (pH = 7.4): 3.8746448
• Log P: 3.8746448
• Molar Refractivity: 77.3874 cm^3
• Polarizability: 28.564243 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

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

Product Information

• Purity: >95%