ethyl 5-bromothiophene-3-carboxylate

• ChemBase ID: 288862
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: CCOC(=O)c1csc(Br)c1
• Canonical SMILES: CCOC(=O)c1csc(c1)Br
• InChI: InChI=1S/C7H7BrO2S/c1-2-10-7(9)5-3-6(8)11-4-5/h3-4H,2H2,1H3
• InChIKey: LUYMKCLOYODOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromothiophene-3-carboxylate
• Synonyms: Ethyl 5-bromothiophene-3-carboxylate

Database IDs

• CAS Number: 170355-38-1
• MDL Number: MFCD14155650
• PubChem SID: 180674393
• PubChem CID: 15293216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0487213
• LogD (pH = 7.4): 3.0487213
• Log P: 3.0487213
• Molar Refractivity: 46.7204 cm^3
• Polarizability: 18.32037 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%