ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate

• ChemBase ID: 91188
• Molecular Formular: C8H7BrO3S
• Molecular Mass: 263.10838
• Monoisotopic Mass: 261.92992708
• SMILES: s1c(ccc1C(=O)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(s1)Br
• InChI: InChI=1S/C8H7BrO3S/c1-2-12-8(11)7(10)5-3-4-6(9)13-5/h3-4H,2H2,1H3
• InChIKey: PMBGHMBDWGNJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate
• Synonyms: Ethyl (5-bromothien-2-yl)glyoxylate 97%; ethyl 2-(5-bromo-2-thienyl)-2-oxoacetate

Database IDs

• CAS Number: 22098-10-8
• MDL Number: MFCD00085056
• PubChem SID: 162077892
• PubChem CID: 2736376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0741527
• LogD (pH = 7.4): 3.0741527
• Log P: 3.0741527
• Molar Refractivity: 51.446 cm^3
• Polarizability: 20.317444 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%