3-(thiophen-2-yl)benzaldehyde

• ChemBase ID: 91763
• Molecular Formular: C11H8OS
• Molecular Mass: 188.24562
• Monoisotopic Mass: 188.02958588
• SMILES: s1c(ccc1)c1cccc(c1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1cccs1
• InChI: InChI=1S/C11H8OS/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-8H
• InChIKey: NTHCVKPOWDMRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(thiophen-2-yl)benzaldehyde
• Synonyms: 3-(Thien-2-yl)benzaldehyde; 3-thien-2-ylbenzaldehyde

Database IDs

• CAS Number: 103668-99-1; 107834-03-7
• MDL Number: MFCD04038019
• PubChem SID: 162078462
• PubChem CID: 4281100

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1101215
• LogD (pH = 7.4): 3.1101215
• Log P: 3.1101215
• Molar Refractivity: 54.6681 cm^3
• Polarizability: 21.849457 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: 97%