2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 152324
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1cc(oc1)C(=O)C(=O)N
• Canonical SMILES: NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C6H5NO3/c7-6(9)5(8)4-2-1-3-10-4/h1-3H,(H2,7,9)
• InChIKey: NXZIOYYELLCYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-oxoacetamide
• IUPAC Traditional name: 2-(furan-2-yl)-2-oxoacetamide
• Synonyms: (2-Furyl)glyoxylamide; α-Oxo-2-furanacetamide; (2-呋喃基)乙醛酰胺; α-氧代-2-呋喃乙酰胺

Database IDs

• CAS Number: 84522-17-8
• EC Number: 283-013-6
• MDL Number: MFCD00043051
• Beilstein Number: 5861647
• PubChem SID: 162246469; 24886888
• PubChem CID: 97353

CALCULATED PROPERTIES

• Acid pKa: 11.980782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25620836
• LogD (pH = 7.4): -0.25619832
• Log P: -0.25620848
• Molar Refractivity: 32.4688 cm^3
• Polarizability: 12.2626095 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T)
• Grade: technical
• Empirical Formula (Hill Notation): C6H5NO3

DETAILS

Sigma Aldrich - 75850

Packaging
10 g in glass bottle