2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 91959
• Molecular Formular: C11H7N3O2S
• Molecular Mass: 245.25718
• Monoisotopic Mass: 245.02589748
• SMILES: n1c(scc1c1ccc(cc1)[N+](=O)[O-])CC#N
• Canonical SMILES: N#CCc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7N3O2S/c12-6-5-11-13-10(7-17-11)8-1-3-9(4-2-8)14(15)16/h1-4,7H,5H2
• InChIKey: URTLLRGORUKPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: 2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]acetonitrile 97%

Database IDs

• MDL Number: MFCD00724226
• PubChem SID: 162078657
• PubChem CID: 716385

CALCULATED PROPERTIES

• Acid pKa: 11.07036
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6783357
• LogD (pH = 7.4): 2.6782477
• Log P: 2.6783404
• Molar Refractivity: 63.1194 cm^3
• Polarizability: 24.455326 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-148°C

Safety Information

• Storage Warning: Irritant