4-chloro-5-(difluoromethyl)-2-fluoro-1,3-thiazole

• ChemBase ID: 97203
• Molecular Formular: C4HClF3NS
• Molecular Mass: 187.5706496
• Monoisotopic Mass: 186.94703238
• SMILES: s1c(nc(c1C(F)F)Cl)F
• Canonical SMILES: Fc1nc(c(s1)C(F)F)Cl
• InChI: InChI=1S/C4HClF3NS/c5-2-1(3(6)7)10-4(8)9-2/h3H
• InChIKey: WZFWCOBEUARLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(difluoromethyl)-2-fluoro-1,3-thiazole
• IUPAC Traditional name: 4-chloro-5-(difluoromethyl)-2-fluoro-1,3-thiazole
• Synonyms: 4-Chloro-5-(difluoromethyl)-2-fluorothiazole 98%

Database IDs

• CAS Number: 105315-45-5
• MDL Number: MFCD04972713
• PubChem SID: 162083814
• PubChem CID: 13673195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.604213
• LogD (pH = 7.4): 2.604213
• Log P: 2.604213
• Molar Refractivity: 32.3915 cm^3
• Polarizability: 11.784178 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold