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

• ChemBase ID: 297881
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: Cc1c(sc(n1)Br)CCOC=O
• Canonical SMILES: Cc1nc(sc1CCOC=O)Br
• InChI: InChI=1S/C7H8BrNO2S/c1-5-6(2-3-11-4-10)12-7(8)9-5/h4H,2-3H2,1H3
• InChIKey: WLRJXBJXPYSCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)ethyl formate
• IUPAC Traditional name: 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)ethyl formate
• Synonyms: Ethyl 2-bromo-4-methylthiazole-5-carboxylate; 2-溴-4-甲基噻唑-5-羧酸乙酯

Database IDs

• CAS Number: 22900-83-0
• MDL Number: MFCD03791227
• PubChem SID: 180683412
• PubChem CID: 73995259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8736497
• LogD (pH = 7.4): 1.8736534
• Log P: 1.8736534
• Molar Refractivity: 49.6091 cm^3
• Polarizability: 19.334019 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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: P280G-P305+P351+P338

Product Information

• Purity: 97%