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

• ChemBase ID: 66646
• Molecular Formular: C10H6FNO2S
• Molecular Mass: 223.2235432
• Monoisotopic Mass: 223.01032766
• SMILES: s1c(nc(c1)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H6FNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: VVZKBCLSODNUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 863668-07-9
• MDL Number: MFCD07339052
• PubChem SID: 162032383
• PubChem CID: 4962882

CALCULATED PROPERTIES

• Acid pKa: 3.1773386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54157144
• LogD (pH = 7.4): -0.606904
• Log P: 2.842944
• Molar Refractivity: 63.4686 cm^3
• Polarizability: 20.47749 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 3.295

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%