2-bromo-1,3-thiazol-5-yl acetate

• ChemBase ID: 296456
• Molecular Formular: C5H4BrNO2S
• Molecular Mass: 222.05976
• Monoisotopic Mass: 220.91461137
• SMILES: CC(=O)Oc1cnc(s1)Br
• Canonical SMILES: CC(=O)Oc1cnc(s1)Br
• InChI: InChI=1S/C5H4BrNO2S/c1-3(8)9-4-2-7-5(6)10-4/h2H,1H3
• InChIKey: HCLZZIJEXPCFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazol-5-yl acetate
• IUPAC Traditional name: 2-bromo-1,3-thiazol-5-yl acetate
• Synonyms: 2-Bromothiazole-5-carboxylic acid methyl ester; Methyl 2-bromothiazole-5-carboxylate; 2-溴噻唑-5-甲酸甲酯

Database IDs

• CAS Number: 54045-74-8
• MDL Number: MFCD03788565
• PubChem SID: 180681987
• PubChem CID: 42553031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4693624
• LogD (pH = 7.4): 1.4693626
• Log P: 1.4693626
• Molar Refractivity: 39.1835 cm^3
• Polarizability: 15.843675 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64°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: 98%