ethyl 2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetate

• ChemBase ID: 796074
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O(C(=O)CC1c2c(CCO1)cccc2)CC
• Canonical SMILES: CCOC(=O)CC1OCCc2c1cccc2
• InChI: InChI=1S/C13H16O3/c1-2-15-13(14)9-12-11-6-4-3-5-10(11)7-8-16-12/h3-6,12H,2,7-9H2,1H3
• InChIKey: WXCSEPMUDFZOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetate
• Synonyms: ethyl 2-(isochroman-1-yl)acetate

Database IDs

• CAS Number: 170856-55-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.166376
• LogD (pH = 7.4): 2.166376
• Log P: 2.166376
• Molar Refractivity: 60.9066 cm^3
• Polarizability: 23.863031 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%