2-bromo-3-nitrothiophene

• ChemBase ID: 294213
• Molecular Formular: C4H2BrNO2S
• Molecular Mass: 208.03318
• Monoisotopic Mass: 206.89896131
• SMILES: O=[N+](c1c(Br)scc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccsc1Br
• InChI: InChI=1S/C4H2BrNO2S/c5-4-3(6(7)8)1-2-9-4/h1-2H
• InChIKey: BWMCPPKGEXBKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-nitrothiophene
• IUPAC Traditional name: 2-bromo-3-nitrothiophene
• Synonyms: 2-Bromo-3-nitrothiophene

Database IDs

• CAS Number: 2161-96-8
• MDL Number: MFCD04037319
• PubChem SID: 180679744
• PubChem CID: 1201489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6284206
• LogD (pH = 7.4): 2.6284206
• Log P: 2.6284206
• Molar Refractivity: 36.267 cm^3
• Polarizability: 14.162164 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%