5-bromothiophene-3-carbaldehyde

• ChemBase ID: 255152
• Molecular Formular: C5H3BrOS
• Molecular Mass: 191.04572
• Monoisotopic Mass: 189.90879772
• SMILES: c1(scc(c1)C=O)Br
• Canonical SMILES: O=Cc1csc(c1)Br
• InChI: InChI=1S/C5H3BrOS/c6-5-1-4(2-7)3-8-5/h1-3H
• InChIKey: ZKLBPUYMTHPNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromothiophene-3-carbaldehyde
• IUPAC Traditional name: 5-bromothiophene-3-carbaldehyde
• Synonyms: 5-bromothiophene-3-carbaldehyde

Database IDs

• CAS Number: 18791-79-2
• MDL Number: MFCD09042555
• PubChem SID: 164311062
• PubChem CID: 12284894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4009387
• LogD (pH = 7.4): 2.4009387
• Log P: 2.4009387
• Molar Refractivity: 36.5305 cm^3
• Polarizability: 13.957773 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%; 98%