methyl 5-bromothiophene-3-carboxylate

• ChemBase ID: 242172
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(cc(sc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1csc(c1)Br
• InChI: InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-5(7)10-3-4/h2-3H,1H3
• InChIKey: VFWZOBQPAHYSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromothiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-bromothiophene-3-carboxylate
• Synonyms: methyl 5-bromothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD13386488
• PubChem SID: 164298082
• PubChem CID: 45873035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6919134
• LogD (pH = 7.4): 2.6919134
• Log P: 2.6919134
• Molar Refractivity: 41.9718 cm^3
• Polarizability: 16.532642 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%