ethyl 3,4-dihydro-2H-1-benzopyran-3-carboxylate

• ChemBase ID: 812982
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(COc2ccccc2C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C12H14O3/c1-2-14-12(13)10-7-9-5-3-4-6-11(9)15-8-10/h3-6,10H,2,7-8H2,1H3
• InChIKey: SQYALKOLMLAHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4-dihydro-2H-1-benzopyran-3-carboxylate
• IUPAC Traditional name: ethyl 3,4-dihydro-2H-1-benzopyran-3-carboxylate
• Synonyms: CHROMAN-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 615560-16-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1813858
• LogD (pH = 7.4): 2.1813858
• Log P: 2.1813858
• Molar Refractivity: 56.0354 cm^3
• Polarizability: 22.090012 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%