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  • Guanidine,N-methyl-N-nitro
Name:Guanidine,N-methyl-N-nitro
CAS No:4245-76-5

PRODUCT DESCRIPTION

【Name】
Guanidine,N-methyl-N'-nitro-
【Iupac name】
2-methyl-1-nitroguanidine
【CAS Registry number】
4245-76-5
【Synonyms】
Guanidine,1-methyl-2-nitro- (6CI,7CI,8CI)
1-Methyl-3-nitroguanidine
MNG
N-Methyl-N'-nitroguanidine
NSC 11887
【Molecular Formula】
C2H6 N4 O2 (Products with the same molecular formula)
【Molecular Weight】
118.09 . CODE
【Inchi】
InChI=1/C2H7N4O2/c1-4-2(3)5-6(7)8/h1H3,(H,7,8)(H3,3,4,5)/q+1
【InChIKey】
IUPAC Standard InChIKey: XCXKNNGWSDYMMS-UHFFFAOYSA-N
【Canonical SMILES】
CN=C(N)N[N+](=O)[O-]
【MOL File】
4245-76-5.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.57 g/cm3
【Melting Point】
158 - 160 C
【Boiling Point】
Decomposes
【Flash Point】
105.4 °C
【Water】
soluble (easily soluble in alkali solution )
【Solubilities】
soluble (easily soluble in alkali solution )
【Computed Properties】
Molecular Weight:118.09464 [g/mol]
Molecular Formula:C2H6N4O2
XLogP3-AA:-0.7
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:1
Tautomer Count:3
Exact Mass:118.049075
MonoIsotopic Mass:118.049075
Topological Polar Surface Area:96.2
Heavy Atom Count:8
Formal Charge:0
Complexity:114
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:16

Safety and Handling

【Hazard Codes】
F: Flammable;Xn: Harmful;
【Risk Statements】
R11;R20/21/22;R36/37/38
【Safety Statements 】
S16;S26;S36/37/39;S48
【HazardClass】
4.1
【Safety】

Mutation data reported. When heated to decomposition it emits toxic fumes of NOx
Safety Information 
Hazard Codes: T;N, 
T: Toxic   N: Dangerous for the environment 
Risk Statements: 45-20-36/38-51/53 
45: May cause cancer 
20: Harmful by inhalation  
36/38: Irritating to eyes and skin  
51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environmen  
Safety Statements: 53-45-61 
53: Avoid exposure - obtain special instruction before use  
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)  
61: Avoid release to the environment. Refer to special instructions safety data sheet  
RIDADR: 2926 
RTECS: MF4200000 
HazardClass: 4.1 
PackingGroup: II

【PackingGroup 】
III
【Transport】
UN 1325
【Specification】

Health Hazard and Fire Hazard of N-methyl-N&prime ; -Nitroguanidin (4245-76-5):
Health Hazard: Fire may produce irritating and/or toxic gases. Contact may cause burns to skin and eyes. Contact with molten substance may cause severe burns to skin and eyes. Runoff from fire control may cause pollution. 
Fire Hazard: Flammable/combustible material. May be ignited by friction, heat, sparks or flames. Some may burn rapidly with flare burning effect. Powders, dusts, shavings, borings, turnings or cuttings may explode or burn with explosive violence. Substance may be transported in a molten form at a temperature that may be above its flash point. May re-ignite after fire is extinguished.

【Report】

EPA Genetic Toxicology Program.

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