2-chloro-5-nitro-1,3-thiazole

• ChemBase ID: 67380
• Molecular Formular: C3HClN2O2S
• Molecular Mass: 164.57024
• Monoisotopic Mass: 163.94472596
• SMILES: s1c(ncc1[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cnc(s1)Cl
• InChI: InChI=1S/C3HClN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H
• InChIKey: USOMXSLAPRWFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitro-1,3-thiazole
• IUPAC Traditional name: 2-chloro-5-nitro-1,3-thiazole
• Synonyms: 2-Chloro-5-nitrothiazole

Database IDs

• CAS Number: 3034-47-7
• MDL Number: MFCD09743979
• PubChem SID: 162033115
• PubChem CID: 12542663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6520331
• LogD (pH = 7.4): 1.6520331
• Log P: 1.6520331
• Molar Refractivity: 31.7727 cm^3
• Polarizability: 12.35086 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.759743

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%