7-propoxy-2H-chromene-3-carbaldehyde

• ChemBase ID: 257597
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C1=C(COc2c1ccc(c2)OCCC)C=O
• Canonical SMILES: CCCOc1ccc2c(c1)OCC(=C2)C=O
• InChI: InChI=1S/C13H14O3/c1-2-5-15-12-4-3-11-6-10(8-14)9-16-13(11)7-12/h3-4,6-8H,2,5,9H2,1H3
• InChIKey: BDIAPSQKXAYRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propoxy-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 7-propoxy-2H-chromene-3-carbaldehyde
• Synonyms: 7-propoxy-2H-chromene-3-carbaldehyde

Database IDs

• MDL Number: MFCD08445010
• PubChem SID: 164313507
• PubChem CID: 16228431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1748142
• LogD (pH = 7.4): 2.1748142
• Log P: 2.1748142
• Molar Refractivity: 62.204 cm^3
• Polarizability: 23.743069 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.931

Product Information

• Purity: 95%