ethyl 2-bromo-1,3-thiazole-4-carboxylate

• ChemBase ID: 52782
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: c1c(nc(s1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)Br
• InChI: InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
• InChIKey: CNHISCQPKKGDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-1,3-thiazole-4-carboxylate
• Synonyms: 2-Bromo-4-(ethoxycarbonyl)-1,3-thiazole; Ethyl 2-bromo-1,3-thiazole-4-carboxylate; Ethyl 2-bromothiazole-4-carboxylate; Ethyl 2-bromothiazole-4-carboxylate; 2-Bromothiazole-4-carboxylic acid ethyl ester; 2-溴噻唑-4-甲酸乙酯; 2-溴噻唑-4-羧酸乙酯

Database IDs

• CAS Number: 100367-77-9
• MDL Number: MFCD03788564
• PubChem SID: 162057545
• PubChem CID: 353965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.242241
• LogD (pH = 7.4): 2.242241
• Log P: 2.242241
• Molar Refractivity: 45.2931 cm^3
• Polarizability: 17.617012 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C; 68-70°C; 68-71°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive/Moisture Sensitive/Store under Argon; Moisture & Light Sensitive
• German water hazard class: 2
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H6BrNO2S

DETAILS

Sigma Aldrich - 708429

Packaging
1 g in glass bottle