bis(furan-2-yl)ethane-1,2-dione

• ChemBase ID: 53498
• Molecular Formular: C10H6O4
• Molecular Mass: 190.15224
• Monoisotopic Mass: 190.02660867
• SMILES: c1cc(oc1)C(=O)C(=O)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)c1ccco1
• InChI: InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
• InChIKey: SXPUVBFQXJHYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(furan-2-yl)ethane-1,2-dione
• IUPAC Traditional name: α-furil
• Synonyms: Bipyromucyl; Di-2-furanylethanedione; Di-2-furylglyoxal; di-2-furanyl-; 2,2'-Furil; Alpha-Furil; Furil; 1,2-di(2-furyl)ethane-1,2-dione; 1,2-Di-2-furyl-1,2-ethanedione; 2,2'-Furil; 糠偶酰; α-糠偶酰

Database IDs

• CAS Number: 492-94-4
• EC Number: 207-766-7
• MDL Number: MFCD00003241
• Beilstein Number: 383882
• PubChem SID: 24848228; 162058261
• PubChem CID: 68119
• CHEMBL: 371181
• Chemspider ID: 61427
• Wikipedia Title: Alpha-Furil

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3652198
• LogD (pH = 7.4): 1.3652198
• Log P: 1.3652198
• Molar Refractivity: 46.8546 cm^3
• Polarizability: 17.540226 Å^3
• Polar Surface Area: 60.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow-brown powder
• Melting Point: 162-165°C; 163-165 °C(lit.); 163–165 °C

Safety Information

• Storage Warning: IRRITANT
• RTECS: LV0580000
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H6O4

DETAILS

Sigma Aldrich - 138029

Packaging
1 g in glass bottle