2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride

• ChemBase ID: 98780
• Molecular Formular: C6H3ClF3NOS
• Molecular Mass: 229.6073296
• Monoisotopic Mass: 228.95759706
• SMILES: s1c(c(C(F)(F)F)nc1C)C(=O)Cl
• Canonical SMILES: Cc1sc(c(n1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C6H3ClF3NOS/c1-2-11-4(6(8,9)10)3(13-2)5(7)12/h1H3
• InChIKey: WNJINNZMSVNKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride
• Synonyms: 5-(Chlorocarbonyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole; 2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride

Database IDs

• CAS Number: 117724-64-8
• MDL Number: MFCD11845754
• PubChem SID: 162085145
• PubChem CID: 14601081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.342154
• LogD (pH = 7.4): 2.342154
• Log P: 2.342154
• Molar Refractivity: 42.2076 cm^3
• Polarizability: 15.385327 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%