3-bromo-2-nitrothiophene

• ChemBase ID: 117983
• Molecular Formular: C4H2BrNO2S
• Molecular Mass: 208.03318
• Monoisotopic Mass: 206.89896131
• SMILES: c1([N+](=O)[O-])c(ccs1)Br
• Canonical SMILES: [O-][N+](=O)c1sccc1Br
• InChI: InChI=1S/C4H2BrNO2S/c5-3-1-2-9-4(3)6(7)8/h1-2H
• InChIKey: UYIHKIRPUMUUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24430-27-1
• MDL Number: MFCD04971288
• PubChem SID: 162090842
• PubChem CID: 1201496

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: 14.142705 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Partition Coefficient: 2.231
• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%; 95+%; 97%