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

• ChemBase ID: 157870
• Molecular Formular: C7H7N5O3
• Molecular Mass: 209.16218
• Monoisotopic Mass: 209.05488911
• SMILES: CN(c1ccc(c2c1non2)[N+](=O)[O-])N
• Canonical SMILES: CN(c1ccc(c2c1non2)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7N5O3/c1-11(8)4-2-3-5(12(13)14)7-6(4)9-15-10-7/h2-3H,8H2,1H3
• InChIKey: GVUXVETWVIWDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methylhydrazin-1-yl)-7-nitro-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-(1-methylhydrazin-1-yl)-7-nitro-2,1,3-benzoxadiazole
• Synonyms: 4-(1-Methylhydrazino)-7-nitrobenzofurazan; 4-(1-甲基肼基)-7-硝基苯并呋咱

Database IDs

• CAS Number: 214147-22-5
• MDL Number: MFCD03453275
• Beilstein Number: 8316412
• PubChem SID: 162252006; 24889902
• PubChem CID: 3533602

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4240276
• LogD (pH = 7.4): 0.6969383
• Log P: 0.70181143
• Molar Refractivity: 62.9715 cm^3
• Polarizability: 19.34689 Å^3
• Polar Surface Area: 114.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~160 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C7H7N5O3

DETAILS

Sigma Aldrich - 93524

Other Notes
Superior reagent for monitoring aldehydes and ketones in air1,2; Fluorogenic peroxidase substrate3