2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzaldehyde

• ChemBase ID: 44178
• Molecular Formular: C13H8ClNO3S
• Molecular Mass: 293.72552
• Monoisotopic Mass: 292.9913418
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])Sc1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1cc(ccc1Sc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H8ClNO3S/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-8H
• InChIKey: TVVNZBSLUREFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzaldehyde
• Synonyms: 2-[(4-Chlorophenyl)sulfanyl]-5-nitrobenzenecarbaldehyde; 5-Nitro-2-(4-chlorophenylthio)benzaldehyde

Database IDs

• CAS Number: 42191-01-5
• MDL Number: MFCD00173718
• PubChem SID: 162048941
• PubChem CID: 3520536

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4185266
• LogD (pH = 7.4): 4.4185266
• Log P: 4.4185266
• Molar Refractivity: 77.4556 cm^3
• Polarizability: 28.617672 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%