3-(thiophen-3-yl)benzaldehyde

• ChemBase ID: 91765
• Molecular Formular: C11H8OS
• Molecular Mass: 188.24562
• Monoisotopic Mass: 188.02958588
• SMILES: s1cc(c2cc(ccc2)C=O)cc1
• Canonical SMILES: O=Cc1cccc(c1)c1cscc1
• InChI: InChI=1S/C11H8OS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-8H
• InChIKey: HOQKGZHXQLZFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-yl)benzaldehyde
• IUPAC Traditional name: 3-(thiophen-3-yl)benzaldehyde
• Synonyms: 3-(Thien-3-yl)benzaldehyde; 3-thien-3-ylbenzaldehyde; 3-(Thiophen-3-yl)benzaldehyde

Database IDs

• CAS Number: 129746-42-5
• MDL Number: MFCD04039150
• PubChem SID: 162078464
• PubChem CID: 4547526

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1134155
• LogD (pH = 7.4): 3.1134155
• Log P: 3.1134155
• Molar Refractivity: 54.884 cm^3
• Polarizability: 21.843287 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%