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13010-08-7 molecular structure
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3-butyl-1-nitro-3-nitrosoguanidine

ChemBase ID: 135434
Molecular Formular: C5H11N5O3
Molecular Mass: 189.17254
Monoisotopic Mass: 189.08618924
SMILES and InChIs

SMILES:
CCCCN(C(=N)N[N+](=O)[O-])N=O
Canonical SMILES:
[O-][N+](=O)NC(=N)N(N=O)CCCC
InChI:
InChI=1S/C5H11N5O3/c1-2-3-4-9(8-11)5(6)7-10(12)13/h2-4H2,1H3,(H2,6,7)
InChIKey:
FJNCPBNCTRDXFB-UHFFFAOYSA-N

Cite this record

CBID:135434 http://www.chembase.cn/molecule-135434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-butyl-1-nitro-3-nitrosoguanidine
IUPAC Traditional name
3-butyl-1-nitro-3-nitrosoguanidine
Synonyms
1-Butyl-3-nitro-1-nitrosoguanidine
1-丁基-3-硝基-1-亚硝基胍
CAS Number
13010-08-7
EC Number
235-857-1
MDL Number
MFCD00007037
PubChem SID
162229708
24848387
PubChem CID
9570281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
142239 external link Add to cart Please log in.
Data Source Data ID
PubChem 9570281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.96538  H Acceptors
H Donor LogD (pH = 5.5) 1.2784891 
LogD (pH = 7.4) 1.2686795  Log P 1.2789955 
Molar Refractivity 56.8504 cm3 Polarizability 16.0801 Å3
Polar Surface Area 114.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-120 °C (dec.)(lit.) expand Show data source
RTECS
ME8970000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-11-36/37/38 expand Show data source
Safety Statements
53-16-26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H315-H319-H335-H350 expand Show data source
GHS Precautionary statements
P201-P210-P261-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3(CH2)3N(NO)C(=NH)NHNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 142239 external link
Packaging
5, 25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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