4-bromo-2-(2-nitroethenyl)thiophene

• ChemBase ID: 85498
• Molecular Formular: C6H4BrNO2S
• Molecular Mass: 234.07046
• Monoisotopic Mass: 232.91461137
• SMILES: [N+](=O)(/C=C/c1cc(cs1)Br)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cc(cs1)Br
• InChI: InChI=1S/C6H4BrNO2S/c7-5-3-6(11-4-5)1-2-8(9)10/h1-4H
• InChIKey: HFKHRPZOEUWBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(2-nitroethenyl)thiophene; 4-bromo-2-[(E)-2-nitroethenyl]thiophene
• IUPAC Traditional name: 4-bromo-2-(2-nitroethenyl)thiophene; 4-bromo-2-[(E)-2-nitroethenyl]thiophene
• Synonyms: 4-bromo-2-(2-nitrovinyl)thiophene

Database IDs

• CAS Number: 28783-35-9
• MDL Number: MFCD00052970
• PubChem SID: 162072614
• PubChem CID: 5702412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.808982
• LogD (pH = 7.4): 2.808982
• Log P: 2.808982
• Molar Refractivity: 46.561 cm^3
• Polarizability: 17.494015 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%