4-phenylthiophene-2-carbaldehyde

• ChemBase ID: 151772
• Molecular Formular: C11H8OS
• Molecular Mass: 188.24562
• Monoisotopic Mass: 188.02958588
• SMILES: c1ccc(cc1)c1cc(sc1)C=O
• Canonical SMILES: O=Cc1scc(c1)c1ccccc1
• InChI: InChI=1S/C11H8OS/c12-7-11-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H
• InChIKey: TXIFKGWOQSVIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylthiophene-2-carbaldehyde
• IUPAC Traditional name: 4-phenylthiophene-2-carbaldehyde
• Synonyms: 4-phenylthiophene-2-carbaldehyde; 4-Phenyl-2-thiophenecarboxaldehyde; 4-Phenylthiophene-2-carboxaldehyde; 4-苯基-2-噻吩甲醛; 4-苯基噻吩-2-甲醛

Database IDs

• CAS Number: 26170-87-6
• MDL Number: MFCD03701610
• PubChem SID: 24880505; 162245920
• PubChem CID: 5009467

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2458549
• LogD (pH = 7.4): 3.2458549
• Log P: 3.2458549
• Molar Refractivity: 54.6681 cm^3
• Polarizability: 21.861717 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C; 67-71 °C(lit.)
• Hydrophobicity(logP): 3.204

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C11H8OS

DETAILS

Sigma Aldrich - 569526

Packaging
1 g in glass bottle