4-bromo-5-propylthiophene-2-carbaldehyde

• ChemBase ID: 283451
• Molecular Formular: C8H9BrOS
• Molecular Mass: 233.12546
• Monoisotopic Mass: 231.95574791
• SMILES: s1c(c(cc1C=O)Br)CCC
• Canonical SMILES: CCCc1sc(cc1Br)C=O
• InChI: InChI=1S/C8H9BrOS/c1-2-3-8-7(9)4-6(5-10)11-8/h4-5H,2-3H2,1H3
• InChIKey: RVPKRYDGRCPACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-propylthiophene-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-5-propylthiophene-2-carbaldehyde
• Synonyms: 4-bromo-5-propylthiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD08558491
• PubChem SID: 180668982
• PubChem CID: 19616926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9023802
• LogD (pH = 7.4): 3.9023802
• Log P: 3.9023802
• Molar Refractivity: 51.336 cm^3
• Polarizability: 19.241587 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.806

Product Information

• Purity: 95%