(E)-N-[(2E)-1,2-bis(furan-2-yl)-2-(hydroxyimino)ethylidene]hydroxylamine

• ChemBase ID: 132279
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1coc(c1)/C(=N/O)/C(=N\O)/c1occc1
• Canonical SMILES: O/N=C(\C(=N/O)\c1ccco1)/c1ccco1
• InChI: InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H/b11-9-,12-10-
• InChIKey: RBOZTFPIXJBLPK-HWAYABPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2E)-1,2-bis(furan-2-yl)-2-(hydroxyimino)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2E)-1,2-bis(furan-2-yl)-2-(hydroxyimino)ethylidene]hydroxylamine
• Synonyms: [2,2′]-Furildioxime mixed isomers hydrate; [2,2']-糠偶酰二肟 一水合物; [2,2′]-糠偶酰二肟混合异构体 水合物

Database IDs

• CAS Number: 522-27-0
• EC Number: 208-326-7
• MDL Number: MFCD00075315
• Beilstein Number: 85894
• PubChem SID: 162226556
• PubChem CID: 5359431

CALCULATED PROPERTIES

• Acid pKa: 4.117494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.025756203
• LogD (pH = 7.4): -0.95310897
• Log P: 1.3841794
• Molar Refractivity: 54.498 cm^3
• Polarizability: 20.272987 Å^3
• Polar Surface Area: 91.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LV0590000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter