CAS 556-88-7|N-Nitroguanidine|nitroguanidine|1-nitroguanidine|NSC 41036|Nitroguanidine|硝基胍|1-nitroguanidine|N-nitroguanidine|1-nitroguanidine

Molecular Formula

CH₄N₄O₂

Molecular Mass

104.06806

Exact Mass

104.03342539

InChI

InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)

InChIKey

IDCPFAYURAQKDZ-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)NC(=N)N

Isomeric Smiles

[N+](=O)(NC(=N)N)[O-]

JChem

LogD (pH = 7.4)

-1.83

LogD (pH = 5.5)

-3.25

Log P

-1.05

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

8.06

Polar Surface Area

105.04

Polarizability

7.83

Molar Refractivity

31.84

LOG S

-0.58

Synonyms

N-NitroguanidineNSC 41036Nitroguanidine硝基胍1-nitroguanidine

IUPAC Traditional name

nitroguanidine 1-nitroguanidine

IUPAC name

1-nitroguanidine N-nitroguanidine

PubChem CID

MDL Number

Beilstein Number

CHEBI ID

BRENDA Ligand Database

BKMS React Database

ACToR Database

CompTox Database

SureChEMBL Database

TSCA Listed

false

Storage Warning

IRRITANT

MSDS Link

Download link

GHS Precautionary statements

P210-P261-P305+P351+P338

Hazard Class

4.1

Packing Group

European Hazard Symbols

Flammable (F)

Irritant (Xi)

Safety Statements

16-26-33-36/37/39

UN Number

1336

GHS Signal Word

Danger

RID/ADR

UN 1336 4.1/PG 1

GHS Hazard statements

H228-H315-H319-H335

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

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

Risk Statements

11-36/37/38

RTECS

MF4600000

German water hazard class

Product Information

Linear Formula

NO2NHC(=NH)NH2

Contains

25% water

Physical Property

Melting Point

239 °C (dec.)(lit.)

No Data Available

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No Data Available

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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

No Data Available

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