2-(2-phenyl-1,3-thiazol-4-yl)benzoic acid

• ChemBase ID: 39981
• Molecular Formular: C16H11NO2S
• Molecular Mass: 281.32904
• Monoisotopic Mass: 281.0510496
• SMILES: n1c(c2c(C(=O)O)cccc2)csc1c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1c1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H11NO2S/c18-16(19)13-9-5-4-8-12(13)14-10-20-15(17-14)11-6-2-1-3-7-11/h1-10H,(H,18,19)
• InChIKey: KJTDLBFUDMTJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1,3-thiazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-(2-phenyl-1,3-thiazol-4-yl)benzoic acid
• Synonyms: 2-(2-phenyl-1,3-thiazol-4-yl)benzenecarboxylic acid; 2-(2-Phenyl-1,3-thiazol-4-yl)benzene-carboxylic acid

Database IDs

• CAS Number: 60510-56-7
• MDL Number: MFCD00141945
• PubChem SID: 161003288
• PubChem CID: 2766882

CALCULATED PROPERTIES

• Acid pKa: 3.3858037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.23296
• LogD (pH = 7.4): 0.9376217
• Log P: 4.19807
• Molar Refractivity: 88.3884 cm^3
• Polarizability: 31.671656 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%