5-nitro-2-(phenylsulfanyl)benzaldehyde

• ChemBase ID: 44179
• Molecular Formular: C13H9NO3S
• Molecular Mass: 259.28046
• Monoisotopic Mass: 259.03031415
• SMILES: c1(ccc(c(c1)C=O)Sc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1Sc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO3S/c15-9-10-8-11(14(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-9H
• InChIKey: XWIWOASJHKVEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(phenylsulfanyl)benzaldehyde
• IUPAC Traditional name: 5-nitro-2-(phenylsulfanyl)benzaldehyde
• Synonyms: 5-Nitro-2-(phenylsulfanyl)benzenecarbaldehyde; 5-Nitro-2-(phenylthio)benzaldehyde

Database IDs

• CAS Number: 52548-32-0
• MDL Number: MFCD03788384
• PubChem SID: 162048942
• PubChem CID: 2981067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8144817
• LogD (pH = 7.4): 3.8144817
• Log P: 3.8144817
• Molar Refractivity: 72.6508 cm^3
• Polarizability: 26.717613 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 107 °C; 106-107°C

Safety Information

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

Product Information

• Purity: >95%