3-(thiophen-2-ylmethoxy)benzaldehyde

• ChemBase ID: 18361
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: s1c(ccc1)COc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCc1cccs1
• InChI: InChI=1S/C12H10O2S/c13-8-10-3-1-4-11(7-10)14-9-12-5-2-6-15-12/h1-8H,9H2
• InChIKey: WPEZXXPEJWPGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-(thiophen-2-ylmethoxy)benzaldehyde
• Synonyms: 3-(Thiophen-2-ylmethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD07801183
• PubChem SID: 160981668
• PubChem CID: 6484667

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1654315
• LogD (pH = 7.4): 3.1654315
• Log P: 3.1654315
• Molar Refractivity: 60.6077 cm^3
• Polarizability: 22.98307 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false