4,5-dichlorothiophene-2-carbaldehyde

• ChemBase ID: 289596
• Molecular Formular: C5H2Cl2OS
• Molecular Mass: 181.03978
• Monoisotopic Mass: 179.92034104
• SMILES: Clc1c(Cl)cc(s1)C=O
• Canonical SMILES: O=Cc1sc(c(c1)Cl)Cl
• InChI: InChI=1S/C5H2Cl2OS/c6-4-1-3(2-8)9-5(4)7/h1-2H
• InChIKey: UTIRHZZQPMLIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichlorothiophene-2-carbaldehyde
• IUPAC Traditional name: 4,5-dichlorothiophene-2-carbaldehyde
• Synonyms: 4,5-Dichlorothiophene-2-carbaldehyde

Database IDs

• CAS Number: 67482-49-9
• PubChem SID: 180675127
• PubChem CID: 149424

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.972715
• LogD (pH = 7.4): 2.972715
• Log P: 2.972715
• Molar Refractivity: 38.3014 cm^3
• Polarizability: 14.919338 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%