methyl 3-bromothiophene-2-carboxylate

• ChemBase ID: 65491
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(c(ccs1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1Br
• InChI: InChI=1S/C6H5BrO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
• InChIKey: PEGSJNCGPSIJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-bromothiophene-2-carboxylate
• Synonyms: Methyl 3-bromothiophene-2-carboxylate

Database IDs

• CAS Number: 26137-08-6
• MDL Number: MFCD00173839
• PubChem SID: 162031230
• PubChem CID: 2740074

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6583567
• LogD (pH = 7.4): 2.6583567
• Log P: 2.6583567
• Molar Refractivity: 42.596 cm^3
• Polarizability: 16.508696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/4mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%