4-bromo-5-ethylthiophene-2-carbaldehyde

• ChemBase ID: 283436
• Molecular Formular: C7H7BrOS
• Molecular Mass: 219.09888
• Monoisotopic Mass: 217.94009784
• SMILES: s1c(c(cc1C=O)Br)CC
• Canonical SMILES: CCc1sc(cc1Br)C=O
• InChI: InChI=1S/C7H7BrOS/c1-2-7-6(8)3-5(4-9)10-7/h3-4H,2H2,1H3
• InChIKey: BZWLZUAFDWILCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01118660
• PubChem SID: 180668967
• PubChem CID: 7021622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4578116
• LogD (pH = 7.4): 3.4578116
• Log P: 3.4578116
• Molar Refractivity: 46.735 cm^3
• Polarizability: 17.44062 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.277

Product Information

• Purity: 95%