8-ethoxy-2H-chromene-3-carboxylic acid

• ChemBase ID: 258382
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C1(=Cc2c(OC1)c(OCC)ccc2)C(=O)O
• Canonical SMILES: CCOc1cccc2c1OCC(=C2)C(=O)O
• InChI: InChI=1S/C12H12O4/c1-2-15-10-5-3-4-8-6-9(12(13)14)7-16-11(8)10/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: PYVWLZQNVFPMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 8-ethoxy-2H-chromene-3-carboxylic acid
• Synonyms: 8-ethoxy-2H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444994
• PubChem SID: 164314292
• PubChem CID: 16228419

CALCULATED PROPERTIES

• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6934776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.005800164
• LogD (pH = 7.4): -1.4971813
• Log P: 1.8109081
• Molar Refractivity: 58.6054 cm^3
• Polarizability: 22.368322 Å^3

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%