ethyl 2,3-dihydro-1-benzofuran-3-carboxylate

• ChemBase ID: 244144
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C1(c2c(OC1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1COc2c1cccc2
• InChI: InChI=1S/C11H12O3/c1-2-13-11(12)9-7-14-10-6-4-3-5-8(9)10/h3-6,9H,2,7H2,1H3
• InChIKey: SNFFLMIXGRNVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dihydro-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 2,3-dihydro-1-benzofuran-3-carboxylate
• Synonyms: ethyl 2,3-dihydro-1-benzofuran-3-carboxylate

Database IDs

• MDL Number: MFCD19655563
• PubChem SID: 164300054
• PubChem CID: 576942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.736817
• LogD (pH = 7.4): 1.736817
• Log P: 1.736817
• Molar Refractivity: 51.4344 cm^3
• Polarizability: 20.250011 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.112

Product Information

• Purity: 95%