2-ethyl-4H-chromene-3-carboxylic acid

• ChemBase ID: 283228
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C1(=C(Oc2c(C1)cccc2)CC)C(=O)O
• Canonical SMILES: CCC1=C(Cc2c(O1)cccc2)C(=O)O
• InChI: InChI=1S/C12H12O3/c1-2-10-9(12(13)14)7-8-5-3-4-6-11(8)15-10/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: HTXKPILAAQJECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4H-chromene-3-carboxylic acid
• IUPAC Traditional name: 2-ethyl-4H-chromene-3-carboxylic acid
• Synonyms: 2-ethyl-4H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD20441769
• PubChem SID: 180668759
• PubChem CID: 54595682

CALCULATED PROPERTIES

• Acid pKa: 4.5677395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3627559
• LogD (pH = 7.4): -0.41149724
• Log P: 2.3419263
• Molar Refractivity: 56.8672 cm^3
• Polarizability: 21.591866 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 3.472

Product Information

• Purity: 95%