2-{[(4-chlorophenyl)methyl]sulfanyl}-5-nitrobenzaldehyde

• ChemBase ID: 44262
• Molecular Formular: C14H10ClNO3S
• Molecular Mass: 307.7521
• Monoisotopic Mass: 307.00699187
• SMILES: c1(ccc(cc1C=O)[N+](=O)[O-])SCc1ccc(cc1)Cl
• Canonical SMILES: O=Cc1cc(ccc1SCc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H10ClNO3S/c15-12-3-1-10(2-4-12)9-20-14-6-5-13(16(18)19)7-11(14)8-17/h1-8H,9H2
• InChIKey: MRVOMLIXLJEXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]sulfanyl}-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]sulfanyl}-5-nitrobenzaldehyde
• Synonyms: 2-[(4-Chlorobenzyl)sulfanyl]-5-nitrobenzenecarbaldehyde; 2-(4-Chlorobenzylthio)-5-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD07021302
• PubChem SID: 162049025
• PubChem CID: 18668913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.478689
• LogD (pH = 7.4): 4.478689
• Log P: 4.478689
• Molar Refractivity: 82.1922 cm^3
• Polarizability: 30.45762 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 155 °C; 154-155°C

Safety Information

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

Product Information

• Purity: >95%