3-bromo-2,4-diiodo-5-methylthiophene

• ChemBase ID: 51325
• Molecular Formular: C5H3BrI2S
• Molecular Mass: 428.85526
• Monoisotopic Mass: 427.7228291
• SMILES: c1(c(sc(c1I)C)I)Br
• Canonical SMILES: Ic1sc(c(c1Br)I)C
• InChI: InChI=1S/C5H3BrI2S/c1-2-4(7)3(6)5(8)9-2/h1H3
• InChIKey: XBAGZXADGJIDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,4-diiodo-5-methylthiophene
• IUPAC Traditional name: 3-bromo-2,4-diiodo-5-methylthiophene
• Synonyms: 3-Bromo-2,4-diiodo-5-methylthiophene

Database IDs

• MDL Number: MFCD16140335
• PubChem SID: 162056088
• PubChem CID: 50853191

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1921864
• LogD (pH = 7.4): 5.1921864
• Log P: 5.1921864
• Molar Refractivity: 61.7278 cm^3
• Polarizability: 24.884497 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 75 - 76 °C; 75-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%