methyl 4-bromothiophene-2-carboxylate

• ChemBase ID: 287336
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: COC(=O)c1cc(Br)cs1
• Canonical SMILES: COC(=O)c1cc(cs1)Br
• InChI: InChI=1S/C6H5BrO2S/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,1H3
• InChIKey: HPZXLAIWCQLSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-bromothiophene-2-carboxylate
• Synonyms: Methyl 4-bromothiophene-2-carboxylate

Database IDs

• CAS Number: 62224-16-2
• MDL Number: MFCD06203668
• PubChem SID: 180672867
• PubChem CID: 12752071

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: 16.506487 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%