ethyl 5-chloro-1-benzofuran-3-carboxylate

• ChemBase ID: 136615
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: CCOC(=O)c1coc2c1cc(cc2)Cl
• Canonical SMILES: CCOC(=O)c1coc2c1cc(Cl)cc2
• InChI: InChI=1S/C11H9ClO3/c1-2-14-11(13)9-6-15-10-4-3-7(12)5-8(9)10/h3-6H,2H2,1H3
• InChIKey: CQHDKISUMTVOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1-benzofuran-3-carboxylate
• Synonyms: Ethyl 5-chlorobenzofuran-3-carboxylate

Database IDs

• CAS Number: 899795-65-4
• MDL Number: MFCD09952363
• PubChem SID: 162230885
• PubChem CID: 53342910

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0966988
• LogD (pH = 7.4): 3.0966988
• Log P: 3.0966988
• Molar Refractivity: 56.4778 cm^3
• Polarizability: 22.850798 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-63 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H9ClO3

DETAILS

Sigma Aldrich - 748536

Packaging
500 mg in glass bottle