2,5-dichlorothiophene-3-carbaldehyde

• ChemBase ID: 70164
• Molecular Formular: C5H2Cl2OS
• Molecular Mass: 181.03978
• Monoisotopic Mass: 179.92034104
• SMILES: c1(c(cc(s1)Cl)C=O)Cl
• Canonical SMILES: O=Cc1cc(sc1Cl)Cl
• InChI: InChI=1S/C5H2Cl2OS/c6-4-1-3(2-8)5(7)9-4/h1-2H
• InChIKey: PTHQASYUHZFSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorothiophene-3-carbaldehyde
• IUPAC Traditional name: 2,5-dichlorothiophene-3-carbaldehyde
• Synonyms: 2,5-Dichlorothiophene-3-carbaldehyde; 2,5-Dichloro-3-formylthiophene; 2,5-Dichlorothiophene-3-carboxaldehyde

Database IDs

• CAS Number: 61200-60-0
• MDL Number: MFCD01571097
• PubChem SID: 162035888
• PubChem CID: 2797106

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0062714
• LogD (pH = 7.4): 3.0062714
• Log P: 3.0062714
• Molar Refractivity: 37.6772 cm^3
• Polarizability: 14.939815 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%