2-phenyl-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 40227
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1(nc(sc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: IBUSLNJQKLZPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-phenyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Phenyl-1,3-thiazole-4-carboxylic acid; 2-Phenylthiazole-4-carboxylic acid; 2-Phenylthiazole-4-carboxylic acid; 2-苯基噻唑-4-羧酸

Database IDs

• CAS Number: 7113/10/2; 7113-10-2
• MDL Number: MFCD00141954
• PubChem SID: 162044990
• PubChem CID: 138928

CALCULATED PROPERTIES

• Acid pKa: 3.1771257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39882728
• LogD (pH = 7.4): -0.7496136
• Log P: 2.700242
• Molar Refractivity: 63.2522 cm^3
• Polarizability: 20.737247 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152°C; 160 - 162°C; 173-177°C; 175 - 177 °C; 175-177°C
• Partition Coefficient: 1.809
• Hydrophobicity(logP): 3.149

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%