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

• ChemBase ID: 248191
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: s1c(ccc1)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1cccs1
• InChI: InChI=1S/C13H12O3S/c1-15-13-7-10(8-14)4-5-12(13)16-9-11-3-2-6-17-11/h2-8H,9H2,1H3
• InChIKey: PYGQNTIOGIZNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06633889
• PubChem SID: 164304101
• PubChem CID: 2987390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.00776
• LogD (pH = 7.4): 3.00776
• Log P: 3.00776
• Molar Refractivity: 67.0709 cm^3
• Polarizability: 25.515787 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.864

Product Information

• Purity: 95%