2,4-dichloro-5-nitro-1,3-thiazole

• ChemBase ID: 43809
• Molecular Formular: C3Cl2N2O2S
• Molecular Mass: 199.0153
• Monoisotopic Mass: 197.90575361
• SMILES: n1c(sc(c1Cl)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1nc(c(s1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C3Cl2N2O2S/c4-1-2(7(8)9)10-3(5)6-1
• InChIKey: UNWUPQUTAGSGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-nitro-1,3-thiazole
• IUPAC Traditional name: 2,4-dichloro-5-nitro-1,3-thiazole
• Synonyms: 2,4-Dichloro-5-nitro-1,3-thiazole

Database IDs

• CAS Number: 107190-42-1
• MDL Number: MFCD11131237
• PubChem SID: 162048572
• PubChem CID: 13851817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.476255
• LogD (pH = 7.4): 2.476255
• Log P: 2.476255
• Molar Refractivity: 38.643 cm^3
• Polarizability: 14.453666 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38 °C; 36-38°C; 38 - 40°C
• Hydrophobicity(logP): 1.679

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95%