3-ethoxy-4-(thiophen-2-ylmethoxy)benzaldehyde

• ChemBase ID: 248197
• Molecular Formular: C14H14O3S
• Molecular Mass: 262.32416
• Monoisotopic Mass: 262.06636531
• SMILES: s1c(ccc1)COc1c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1cccs1
• InChI: InChI=1S/C14H14O3S/c1-2-16-14-8-11(9-15)5-6-13(14)17-10-12-4-3-7-18-12/h3-9H,2,10H2,1H3
• InChIKey: ZIYRXWOWUBDFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(thiophen-2-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(thiophen-2-ylmethoxy)benzaldehyde
• Synonyms: 3-ethoxy-4-(thien-2-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD06655517
• PubChem SID: 164304107
• PubChem CID: 2986729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.364568
• LogD (pH = 7.4): 3.364568
• Log P: 3.364568
• Molar Refractivity: 71.8195 cm^3
• Polarizability: 27.352095 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.393

Product Information

• Purity: 95%