1,2-bis(furan-2-yl)-2-hydroxyethan-1-one

• ChemBase ID: 86961
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: o1c(ccc1)C(=O)C(c1ccco1)O
• Canonical SMILES: O=C(C(c1ccco1)O)c1ccco1
• InChI: InChI=1S/C10H8O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H
• InChIKey: MIJRFWVFNKQQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(furan-2-yl)-2-hydroxyethan-1-one
• IUPAC Traditional name: furoin
• Synonyms: 1,2-Di(2-furyl)-2-hydroxyethan-1-one; 2,2'-Furoin; 1,2-Di(furan-2-yl)-2-hydroxyethanone; Furoin; Furoin; 2,2'-联糠醛

Database IDs

• CAS Number: 552-86-3
• EC Number: 209-024-8
• MDL Number: MFCD00003246
• Beilstein Number: 383995
• PubChem SID: 162074077; 24851556
• PubChem CID: 11100
• CHEMBL: 364893
• Chemspider ID: 10629
• Wikipedia Title: Furoin

CALCULATED PROPERTIES

• Acid pKa: 9.161723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7704734
• LogD (pH = 7.4): 0.76311564
• Log P: 0.77056795
• Molar Refractivity: 47.3027 cm^3
• Polarizability: 18.08853 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137 °C(lit.); 137-139°C

Safety Information

• RTECS: KM5774095
• German water hazard class: 3
• TSCA Listed: 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: 95+%; 98%
• Empirical Formula (Hill Notation): C10H8O4

DETAILS

Sigma Aldrich - 192651

Packaging
5 g in glass bottle