ethyl furan-3-carboxylate

• ChemBase ID: 90950
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: o1ccc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cocc1
• InChI: InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
• InChIKey: LOFDXZJSDVCYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl furan-3-carboxylate
• IUPAC Traditional name: ethyl furan-3-carboxylate
• Synonyms: Ethyl 3-furoate 98%; Ethyl 3-furoate; Ethyl furan-3-carboxylate; 乙基 3-氟

Database IDs

• CAS Number: 614-98-2
• EC Number: 210-403-5
• MDL Number: MFCD00005348
• PubChem SID: 162077654; 24850082
• PubChem CID: 69201

CALCULATED PROPERTIES

• Log P: 1.4737762
• Molar Refractivity: 35.3453 cm^3
• Polarizability: 13.51123 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4737762
• LogD (pH = 7.4): 1.4737762

PROPERTIES

Physical Property

• Boiling Point: 93-95 °C/35 mmHg(lit.); 93-95°C/35mm
• Flash Point: 138.2 °F; 59 °C; 59°C
• Density: 1.038 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - 164542

Packaging
5, 25 g in glass bottle