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

• ChemBase ID: 31507
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: n1c(csc1C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: NYJHTTLXERQUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid
• Synonyms: 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid; 4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid 97%; 4-(2-Methyl-thiazol-4-yl)-benzoic acid

Database IDs

• CAS Number: 294620-60-3
• MDL Number: MFCD02225088
• PubChem SID: 160994814
• PubChem CID: 654980

CALCULATED PROPERTIES

• Acid pKa: 3.9324713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8507369
• LogD (pH = 7.4): -0.76179016
• Log P: 2.2686782
• Molar Refractivity: 57.7275 cm^3
• Polarizability: 23.131657 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263-268°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%