4,5-bis(chloromethyl)thiophene-2-carbaldehyde

• ChemBase ID: 76583
• Molecular Formular: C7H6Cl2OS
• Molecular Mass: 209.09294
• Monoisotopic Mass: 207.95164117
• SMILES: s1c(c(CCl)cc1C=O)CCl
• Canonical SMILES: O=Cc1cc(c(s1)CCl)CCl
• InChI: InChI=1S/C7H6Cl2OS/c8-2-5-1-6(4-10)11-7(5)3-9/h1,4H,2-3H2
• InChIKey: WXZNHNNYFIQWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(chloromethyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 4,5-bis(chloromethyl)thiophene-2-carbaldehyde
• Synonyms: 4,5-Bis(chloromethyl)thiophene-2-carboxaldehyde

Database IDs

• MDL Number: MFCD03990648
• PubChem SID: 162041487
• PubChem CID: 1415673

CALCULATED PROPERTIES

• Log P: 2.905553
• Molar Refractivity: 49.0498 cm^3
• Polarizability: 18.353916 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.905553
• LogD (pH = 7.4): 2.905553

PROPERTIES

Safety Information

• Storage Warning: Irritant