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

• ChemBase ID: 89643
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: OC(=O)c1cc(ccc1)c1nccs1
• Canonical SMILES: OC(=O)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)8-3-1-2-7(6-8)9-11-4-5-14-9/h1-6H,(H,12,13)
• InChIKey: BLFSSABBFANDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-thiazol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(1,3-thiazol-2-yl)benzoic acid
• Synonyms: 3-(1,3-thiazol-2-yl)benzoic acid; 2-(3-Carboxyphenyl)-1,3-thiazole; 3-(1,3-Thiazol-2-yl)benzoic acid 97%

Database IDs

• CAS Number: 847956-27-8
• MDL Number: MFCD06797800
• PubChem SID: 162076506
• PubChem CID: 21075087

CALCULATED PROPERTIES

• Acid pKa: 3.95236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73936534
• LogD (pH = 7.4): -0.8821857
• Log P: 2.1389093
• Molar Refractivity: 63.6242 cm^3
• Polarizability: 20.715124 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160.5-161.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%