methyl 4-bromothiophene-3-carboxylate

• ChemBase ID: 291815
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: COC(=O)c1cscc1Br
• Canonical SMILES: COC(=O)c1cscc1Br
• InChI: InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-10-3-5(4)7/h2-3H,1H3
• InChIKey: MNOCCIFVTOUKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromothiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-bromothiophene-3-carboxylate
• Synonyms: Methyl 4-bromothiophene-3-carboxylate

Database IDs

• CAS Number: 78071-37-1
• MDL Number: MFCD12913867
• PubChem SID: 180677346
• PubChem CID: 13487917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5259173
• LogD (pH = 7.4): 2.5259173
• Log P: 2.5259173
• Molar Refractivity: 42.8119 cm^3
• Polarizability: 16.503935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%