5-(3,4-dichlorophenyl)thiophene-2-carbaldehyde

• ChemBase ID: 256584
• Molecular Formular: C11H6Cl2OS
• Molecular Mass: 257.13574
• Monoisotopic Mass: 255.95164117
• SMILES: c1(sc(cc1)C=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=Cc1ccc(s1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H6Cl2OS/c12-9-3-1-7(5-10(9)13)11-4-2-8(6-14)15-11/h1-6H
• InChIKey: IZXNRXDSEUCGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(3,4-dichlorophenyl)thiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD09042454
• PubChem SID: 164312494
• PubChem CID: 16768839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.45065
• LogD (pH = 7.4): 4.45065
• Log P: 4.45065
• Molar Refractivity: 64.0618 cm^3
• Polarizability: 25.613344 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 4.723

Product Information

• Purity: 95%