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

• ChemBase ID: 260336
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: [N+](=O)(c1cc(c2nccs2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C9H6N2O2S/c12-11(13)8-3-1-2-7(6-8)9-10-4-5-14-9/h1-6H
• InChIKey: ITKRJFNDXYFPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)-1,3-thiazole
• IUPAC Traditional name: 2-(3-nitrophenyl)-1,3-thiazole
• Synonyms: 2-(3-nitrophenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD12197177
• PubChem SID: 164316246
• PubChem CID: 11805860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.596343
• LogD (pH = 7.4): 2.5967875
• Log P: 2.596793
• Molar Refractivity: 63.6927 cm^3
• Polarizability: 20.264387 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 2.341

Product Information

• Purity: 95%