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

• ChemBase ID: 263988
• Molecular Formular: C12H10OS
• Molecular Mass: 202.2722
• Monoisotopic Mass: 202.04523594
• SMILES: c1(sc(cc1)C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc(s1)c1ccc(cc1)C
• InChI: InChI=1S/C12H10OS/c1-9-2-4-10(5-3-9)12-7-6-11(8-13)14-12/h2-8H,1H3
• InChIKey: CNHGZKBPLKLVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(4-methylphenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(4-methylphenyl)thiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD01860764
• PubChem SID: 164319898
• PubChem CID: 3587171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7559824
• LogD (pH = 7.4): 3.7559824
• Log P: 3.7559824
• Molar Refractivity: 59.4934 cm^3
• Polarizability: 23.633396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.913

Product Information

• Purity: 95%; 98%