5-(4-chlorophenyl)thiophene-2-carbaldehyde

• ChemBase ID: 40685
• Molecular Formular: C11H7ClOS
• Molecular Mass: 222.69068
• Monoisotopic Mass: 221.99061352
• SMILES: c1(sc(cc1)C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccc(s1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClOS/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-7H
• InChIKey: JFAKPLYPDADDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(4-chlorophenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(4-chlorophenyl)thiophene-2-carbaldehyde; 4-(2-Formylthiophene)chlorobenzene; 5-(4-Chlorophenyl)thiophene-2-carboxaldehyde; 5-(4-Chlorophenyl)-2-thiophenecarbaldehyde

Database IDs

• CAS Number: 38401-71-7
• MDL Number: MFCD01860767
• PubChem SID: 162045448
• PubChem CID: 2763585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8466058
• LogD (pH = 7.4): 3.8466058
• Log P: 3.8466058
• Molar Refractivity: 59.257 cm^3
• Polarizability: 23.700863 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C; 85 - 86 °C; 85-86°C
• Hydrophobicity(logP): 4.137

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%