3-methyl-1-nitroguanidine

• ChemBase ID: 145324
• Molecular Formular: C2H6N4O2
• Molecular Mass: 118.09464
• Monoisotopic Mass: 118.04907545
• SMILES: CNC(=N)N[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)NC(=N)NC
• InChI: InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)
• InChIKey: XCXKNNGWSDYMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-nitroguanidine
• IUPAC Traditional name: N-methyl-N'-nitroguanidine
• Synonyms: 1-Methyl-3-nitroguanidine; 1-甲基-3-硝基胍

Database IDs

• CAS Number: 4245-76-5
• MDL Number: MFCD00024167
• PubChem SID: 162239530; 24861030
• PubChem CID: 20237

CALCULATED PROPERTIES

• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.294669
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5131755
• LogD (pH = 7.4): -0.5890761
• Log P: -0.5439618
• Molar Refractivity: 37.6197 cm^3
• Polarizability: 9.477058 Å^3

PROPERTIES

Physical Property

• Melting Point: 153-155 °C(lit.)

Safety Information

• RTECS: MF4125000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 16-26-36/37/39-48
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), 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 1325 4.1/PG 2

Product Information

• Contains: ~25% water
• Linear Formula: CH3NHC(=NH)NHNO2

DETAILS

Sigma Aldrich - 342122

Packaging
25 g in glass bottle