methyl furan-2-carboxylate

• ChemBase ID: 70572
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: o1c(ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccco1
• InChI: InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
• InChIKey: HDJLSECJEQSPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl furan-2-carboxylate
• IUPAC Traditional name: furoic acid, methyl ester
• Synonyms: Methyl furan-2-carboxylate; Methyl pyromucate; Methyl 2-furoate; Methyl furan-2-carboxylate; Methyl 2-furoate; Furan-2-carboxylic acid methyl ester; 2-Furoic acid methyl ester; 2-呋喃甲酸甲酯; 2-呋喃羧酸甲酯; 2-糠酸甲酯

Database IDs

• CAS Number: 611-13-2
• EC Number: 210-254-6
• MDL Number: MFCD00003236
• Beilstein Number: 111110
• Merck Index: 144307
• PubChem SID: 24847929; 24871688; 162036287; 24901271
• PubChem CID: 11902
• FEMA ID: 2703
• Council of Europe Number: 358
• Flavis Number: 13.002

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0369694
• LogD (pH = 7.4): 1.0369694
• Log P: 1.0369694
• Molar Refractivity: 30.4742 cm^3
• Polarizability: 11.692435 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180-181°C; 181 °C(lit.); 181°C
• Flash Point: 163.4 °F; 73 °C; 73°C(163°F)
• Density: 1.176; 1.179; 1.179 g/mL at 25 °C(lit.)
• Refractive Index: 1.4870; n20/D 1.487; n20/D 1.487(lit.)
• Hydrophobicity(logP): 1.287
• Organoleptic: berry

Safety Information

• Storage Warning: IRRITANT; Irritant/Lachrymatory
• RTECS: LV1950000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H335; H301-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95% (GC); ≥98%; 95%; 95+%; 98%; 98+%
• Grade: Kosher; technical
• Empirical Formula (Hill Notation): C6H6O3

DETAILS

Sigma Aldrich - W270318

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

Sigma Aldrich - 129852

Packaging
25 g in glass bottle

Sigma Aldrich - 48050

Caution
discolor on storage to red-brown