methyl 5-bromo-4-nitrothiophene-2-carboxylate

• ChemBase ID: 286847
• Molecular Formular: C6H4BrNO4S
• Molecular Mass: 266.06926
• Monoisotopic Mass: 264.90444061
• SMILES: COC(=O)c1cc(c(Br)s1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1sc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H4BrNO4S/c1-12-6(9)4-2-3(8(10)11)5(7)13-4/h2H,1H3
• InChIKey: IKLHFNCFMCPBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-nitrothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-4-nitrothiophene-2-carboxylate
• Synonyms: Methyl 5-bromo-4-nitrothiophene-2-carboxylate

Database IDs

• CAS Number: 38239-32-6
• PubChem SID: 180672378
• PubChem CID: 292194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7643368
• LogD (pH = 7.4): 2.7643368
• Log P: 2.7643368
• Molar Refractivity: 48.0764 cm^3
• Polarizability: 18.725954 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%