ethyl furan-2-carboxylate

• ChemBase ID: 85659
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: o1c(ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccco1
• InChI: InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
• InChIKey: NHXSTXWKZVAVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl furan-2-carboxylate
• IUPAC Traditional name: ethyl 2-furoate
• Synonyms: Ethyl furan-2-carboxylate; Ethyl 2-furoate; Ethyl 2-furoate; 2-Furoic acid ethyl ester; 2-呋喃甲酸乙酯; 2-糠酸乙酯

Database IDs

• CAS Number: 614-99-3
• EC Number: 210-404-0
• MDL Number: MFCD00003237
• Beilstein Number: 2653
• Merck Index: 144307
• PubChem SID: 24894487; 162072775; 24902003; 24871547
• PubChem CID: 11980
• Flavis Number: 13.122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3937774
• LogD (pH = 7.4): 1.3937774
• Log P: 1.3937774
• Molar Refractivity: 35.2228 cm^3
• Polarizability: 13.51411 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-36°C; 32-37 °C(lit.); 33-37 °C
• Boiling Point: 195-196°C; 196 °C(lit.)
• Flash Point: 158 °F; 70 °C; 70°C(158°F)
• Density: 1.117 g/mL at 25 °C(lit.); 1.120
• Organoleptic: floral; plum

Safety Information

• RTECS: LV1850000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (GC); ≥98%; 95%; 99%
• Grade: Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - E28501

Packaging
100 g in glass bottle

Sigma Aldrich - W501301

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum