2-(4-nitrophenyl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 810802
• Molecular Formular: C10H6N2O3S
• Molecular Mass: 234.23124
• Monoisotopic Mass: 234.00991306
• SMILES: s1c(nc(c1)C=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1csc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O3S/c13-5-8-6-16-10(11-8)7-1-3-9(4-2-7)12(14)15/h1-6H
• InChIKey: IIXIIEWUDZDHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(4-nitrophenyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(4-NITRO-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 3474-89-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.983834
• LogD (pH = 7.4): 2.9838383
• Log P: 2.9838386
• Molar Refractivity: 68.8873 cm^3
• Polarizability: 22.215437 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%