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

• ChemBase ID: 44182
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])Sc1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1cc(ccc1Sc1ccc(cc1)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO3S/c1-10-2-5-13(6-3-10)19-14-7-4-12(15(17)18)8-11(14)9-16/h2-9H,1H3
• InChIKey: UTYFHCKVUPSOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]-5-nitrobenzaldehyde
• Synonyms: 2-[(4-Methylphenyl)thio]-5-nitrobenzaldehyde; 2-[(4-Methylphenyl)sulfanyl]-5-nitrobenzenecarbaldehyde

Database IDs

• CAS Number: 175278-42-9
• MDL Number: MFCD00173708
• PubChem SID: 162048945
• PubChem CID: 2801615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3279033
• LogD (pH = 7.4): 4.3279033
• Log P: 4.3279033
• Molar Refractivity: 77.692 cm^3
• Polarizability: 28.478874 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C

Safety Information

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

Product Information

• Purity: >95%