5-acetylthiophene-2-carbaldehyde

• ChemBase ID: 88160
• Molecular Formular: C7H6O2S
• Molecular Mass: 154.18634
• Monoisotopic Mass: 154.00885043
• SMILES: s1c(ccc1C=O)C(=O)C
• Canonical SMILES: O=Cc1ccc(s1)C(=O)C
• InChI: InChI=1S/C7H6O2S/c1-5(9)7-3-2-6(4-8)10-7/h2-4H,1H3
• InChIKey: ISGDPVVLVWQENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-acetylthiophene-2-carbaldehyde
• Synonyms: 5-acetyl-2-thiophenecarbaldehyde; 5-Acetylthiophene-2-carboxaldehyde

Database IDs

• CAS Number: 4565-29-1
• MDL Number: MFCD00509280
• PubChem SID: 162075189
• PubChem CID: 2794713

CALCULATED PROPERTIES

• Acid pKa: 14.691014
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2887164
• LogD (pH = 7.4): 1.2887164
• Log P: 1.2887164
• Molar Refractivity: 39.7188 cm^3
• Polarizability: 14.691976 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%