4-nitro-7-(piperazin-1-yl)-2,1,3-benzoxadiazole

• ChemBase ID: 156859
• Molecular Formular: C10H11N5O3
• Molecular Mass: 249.22604
• Monoisotopic Mass: 249.08618924
• SMILES: c1cc(c2c(c1N1CCNCC1)non2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1non2)N1CCNCC1
• InChI: InChI=1S/C10H11N5O3/c16-15(17)8-2-1-7(9-10(8)13-18-12-9)14-5-3-11-4-6-14/h1-2,11H,3-6H2
• InChIKey: MVLWYDGJBGPXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-7-(piperazin-1-yl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-nitro-7-(piperazin-1-yl)-2,1,3-benzoxadiazole
• Synonyms: 4-Nitro-7-(1-piperazinyl)-2,1,3-benzoxadiazole; 4-Nitro-7-piperazinobenzofurazan; 4-硝基-7-哌嗪-2,1,3-苯并噁二唑; 4-硝基-7-哌嗪苯并氧杂噁二唑

Database IDs

• CAS Number: 139332-66-4
• MDL Number: MFCD00191507
• Beilstein Number: 7936339
• PubChem SID: 162250996; 24889681
• PubChem CID: 10586684

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.101769
• LogD (pH = 7.4): -0.51282555
• Log P: 0.8353682
• Molar Refractivity: 64.6435 cm^3
• Polarizability: 24.208242 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-212 °C
• Fluorescence: λex 395 nm; λem 561 nm in acetone

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C10H11N5O3

DETAILS

Sigma Aldrich - 92614

Application
suitable as derivatizing reagent for isocyanate
Other Notes
Derivatizing agent for the determination of mono- & diisocyanates by LC and MS, UV or fluorescent detection 1,2