2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl formate

• ChemBase ID: 297860
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: Cc1c(sc(n1)c1ccco1)OC=O
• Canonical SMILES: O=COc1sc(nc1C)c1ccco1
• InChI: InChI=1S/C9H7NO3S/c1-6-9(13-5-11)14-8(10-6)7-3-2-4-12-7/h2-5H,1H3
• InChIKey: MORXTWKEMRQKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl formate
• IUPAC Traditional name: 2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl formate
• Synonyms: 2-(2-Furyl)-4-methylthiazole-5-carboxylic acid; 2-(2-呋喃基)-4-甲基噻唑-5-甲酸

Database IDs

• MDL Number: MFCD06739817
• PubChem SID: 180683391
• PubChem CID: 73995248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5729828
• LogD (pH = 7.4): 1.5729839
• Log P: 1.5729839
• Molar Refractivity: 59.1522 cm^3
• Polarizability: 19.703297 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-225°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%