ethyl 2H-chromene-3-carboxylate

• ChemBase ID: 799347
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1ccc2OCC(=Cc2c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C12H12O3/c1-2-14-12(13)10-7-9-5-3-4-6-11(9)15-8-10/h3-7H,2,8H2,1H3
• InChIKey: VAANEDBEKZZBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 2H-chromene-3-carboxylate
• Synonyms: 2H-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER; ethyl 2H-chromene-3-carboxylate

Database IDs

• CAS Number: 57543-58-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3478067
• LogD (pH = 7.4): 2.3478067
• Log P: 2.3478067
• Molar Refractivity: 56.9113 cm^3
• Polarizability: 21.919348 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%