ethyl 4-bromothiophene-2-carboxylate

• ChemBase ID: 811350
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: s1c(cc(c1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(cs1)Br
• InChI: InChI=1S/C7H7BrO2S/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4H,2H2,1H3
• InChIKey: SLNFTOHTVYSKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromothiophene-2-carboxylate
• Synonyms: ETHYL 4-BROMOTHIOPHENE-2-CARBOXYLATE

Database IDs

• CAS Number: 62224-17-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0151649
• LogD (pH = 7.4): 3.0151649
• Log P: 3.0151649
• Molar Refractivity: 47.3446 cm^3
• Polarizability: 18.293789 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%