4-(trifluoromethyl)-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 98572
• Molecular Formular: C5H2F3NO2S
• Molecular Mass: 197.1350896
• Monoisotopic Mass: 196.97583397
• SMILES: s1c(nc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2F3NO2S/c6-5(7,8)2-1-12-3(9-2)4(10)11/h1H,(H,10,11)
• InChIKey: UJIAFLBUSAICKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-(Trifluoromethyl)-1,3-thiazole-2-carboxylic acid; 4-(TRIFLUOROMETHYL)THIAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944900-55-4
• PubChem SID: 162084976
• PubChem CID: 18673010

CALCULATED PROPERTIES

• Acid pKa: 2.9404213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5856966
• LogD (pH = 7.4): -1.5503862
• Log P: 1.9308652
• Molar Refractivity: 33.6015 cm^3
• Polarizability: 12.322794 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%