1-nitroguanidine

• ChemBase ID: 53548
• Molecular Formular: CH4N4O2
• Molecular Mass: 104.06806
• Monoisotopic Mass: 104.03342539
• SMILES: [N+](=O)(NC(=N)N)[O-]
• Canonical SMILES: [O-][N+](=O)NC(=N)N
• InChI: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)
• InChIKey: IDCPFAYURAQKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitroguanidine
• IUPAC Traditional name: nitroguanidine
• Synonyms: N-Nitroguanidine; NSC 41036; Nitroguanidine; 硝基胍

Database IDs

• CAS Number: 556-88-7
• EC Number: 209-143-5
• MDL Number: MFCD00007039
• Beilstein Number: 1756640
• PubChem SID: 162058311; 24897518
• PubChem CID: 11174

CALCULATED PROPERTIES

• Acid pKa: 10.777285
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5808164
• LogD (pH = 7.4): -0.8473836
• Log P: -0.82157123
• Molar Refractivity: 32.8451 cm^3
• Polarizability: 7.7036448 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: MF4600000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1336
• German water hazard class: 1
• Hazard Class: 4.1
• Packing Group: 1
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-33-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1336 4.1/PG 1

Product Information

• Contains: 25% water
• Linear Formula: NO2NHC(=NH)NH2

DETAILS

Sigma Aldrich - N17351

Packaging
5, 100, 500 g in glass bottle
Application
Reactant involved in the synthesis of:
• 1,5-Disubstituted-1,3,5-hexahydrotriazine-2-(N-nitro)imines with insecticidal activity1
• Hexahydrotriazine-N-nitroimine analogs with insecticidal activity via Mannich reactions2Reactant involved in:
• The study of the effects of vessel materials on exothermic decomposition energy3
• Nitration of arenes4
• Nitration of (nitrimino)tetrahyrdooxadiazine and (nitrimino)hexahydrotriazine5