2-bromo-3-methyl-5-nitrothiophene

• ChemBase ID: 261323
• Molecular Formular: C5H4BrNO2S
• Molecular Mass: 222.05976
• Monoisotopic Mass: 220.91461137
• SMILES: c1(sc(c(c1)C)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(s1)Br)C
• InChI: InChI=1S/C5H4BrNO2S/c1-3-2-4(7(8)9)10-5(3)6/h2H,1H3
• InChIKey: ILEZTVGLBNABDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-5-nitrothiophene
• IUPAC Traditional name: 2-bromo-3-methyl-5-nitrothiophene
• Synonyms: 2-bromo-3-methyl-5-nitrothiophene

Database IDs

• MDL Number: MFCD12912856
• PubChem SID: 164317233
• PubChem CID: 18521853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.307838
• LogD (pH = 7.4): 3.307838
• Log P: 3.307838
• Molar Refractivity: 41.4723 cm^3
• Polarizability: 15.86247 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.998

Product Information

• Purity: 95%