2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 22489
• Molecular Formular: C5HBrF3NO2S
• Molecular Mass: 276.0311496
• Monoisotopic Mass: 274.88634594
• SMILES: s1c(nc(c1C(=O)O)C(F)(F)F)Br
• Canonical SMILES: Brc1sc(c(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C5HBrF3NO2S/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h(H,11,12)
• InChIKey: KDDAZSADIUMSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Bromo-4-trifluoromethyl-1,3-thiazole-5-carboxylic acid; 2-Bromo-4-(trifluoromethyl)thiazole-5-carboxylic acid

Database IDs

• CAS Number: 162651-07-2
• MDL Number: MFCD09264552
• PubChem SID: 160985796
• PubChem CID: 22337512

CALCULATED PROPERTIES

• Acid pKa: 3.051031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33397666
• LogD (pH = 7.4): -0.718385
• Log P: 2.749827
• Molar Refractivity: 41.5332 cm^3
• Polarizability: 15.681798 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 oC

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%