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

• ChemBase ID: 44553
• Molecular Formular: C10H6FNO2S
• Molecular Mass: 223.2235432
• Monoisotopic Mass: 223.01032766
• SMILES: c1(nc(sc1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H6FNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: NDPPYHUQIRQQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-fluorophenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(3-Fluorophenyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 886369-06-8
• MDL Number: MFCD07375293
• PubChem SID: 162049316
• PubChem CID: 24213886

CALCULATED PROPERTIES

• Acid pKa: 3.1765876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54136306
• LogD (pH = 7.4): -0.60694164
• Log P: 2.842944
• Molar Refractivity: 63.4686 cm^3
• Polarizability: 20.48072 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213 °C; 211-213°C

Safety Information

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

Product Information

• Purity: >95%; 98%