ethyl 5-bromo-2,3-dihydro-1-benzofuran-3-carboxylate

• ChemBase ID: 246044
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: C1(c2c(OC1)ccc(c2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1COc2c1cc(Br)cc2
• InChI: InChI=1S/C11H11BrO3/c1-2-14-11(13)9-6-15-10-4-3-7(12)5-8(9)10/h3-5,9H,2,6H2,1H3
• InChIKey: GLZYBYZLXGPTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
• Synonyms: ethyl 5-bromo-2,3-dihydro-1-benzofuran-3-carboxylate

Database IDs

• MDL Number: MFCD23144204
• PubChem SID: 164301954
• PubChem CID: 13621276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5055697
• LogD (pH = 7.4): 2.5055697
• Log P: 2.5055697
• Molar Refractivity: 59.0572 cm^3
• Polarizability: 23.129108 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%