ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 41751
• Molecular Formular: C7H5ClF3NO2S
• Molecular Mass: 259.6333096
• Monoisotopic Mass: 258.96816175
• SMILES: c1(sc(nc1C(F)(F)F)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C7H5ClF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3
• InChIKey: RLZUPBSTNNZDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate; Ethyl 2-chloro-4-(trifluoromethyl)thiazole-5-carboxylate

Database IDs

• CAS Number: 72850-52-3
• MDL Number: MFCD02956778
• PubChem SID: 162046514
• PubChem CID: 1235240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3024762
• LogD (pH = 7.4): 3.3024762
• Log P: 3.3024762
• Molar Refractivity: 48.452 cm^3
• Polarizability: 18.12698 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59 °C; 57-59°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95+%; 98%