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Basic Information
| CAS No.: | 627-05-4 |
|---|---|
| Name: | 1-NITROBUTANE |
| Article Data: | 56 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H9 N O2 |
| Molecular Weight: | 103.121 |
| Synonyms: | 1-Nitrobutane;NSC 3648; |
| EINECS: | 210-980-3 |
| Density: | 0.973 g/mL at 25 °C(lit.) |
| Melting Point: |
−81 °C(lit.) |
| Boiling Point: |
152-153 °C(lit.) |
| Flash Point: | 44 °C |
| Solubility: | 3.609g/L(25 oC) |
| Risk Codes: | 10 |
| PSA: | 45.82000 |
| LogP: | 1.58640 |
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Synthetic route
Conditions
| Conditions | Yield |
|---|---|
| With poly(vinylbenzyltriphenylphosphonium nitrite) In toluene at 100℃; for 8h; | 98% |
| With poly(N-butyl-4-vinylpyridinium)nitrite In hexane at 20℃; for 72h; | 90% |
| With poly(vinylbenzyltriphenylphosphonium)*NO2(-) In benzene for 24h; Ambient temperature; | 21% |
| With silver(I) nitrite In dimethyl sulfoxide |
Conditions
| Conditions | Yield |
|---|---|
| With triethanolamine; dihydrogen peroxide In water; acetonitrile at 85℃; under 4650.47 Torr; | 95.8% |
| With ammonium hydroxide; dihydrogen peroxide In methanol at 70℃; under 760.051 Torr; Green chemistry; chemoselective reaction; | 96 %Chromat. |
Conditions
| Conditions | Yield |
|---|---|
| A 90% B n/a |
Conditions
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; chromium silicalite-2 In methanol at 65℃; for 5h; | 80% |
| With tert.-butylhydroperoxide; molecular sieve In methanol for 5h; Heating; | 80% |
| With 3,3-dimethyldioxirane In acetone for 0.5h; Ambient temperature; | 84 % Chromat. |
Conditions
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide In tetrahydrofuran -190 deg C -> room temperature; | 71% |
- 27675-37-2, 3156-71-6
1-nitrobut-1-ene
- 627-05-4
1-nitrobutane
Conditions
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; silica gel In i-Amyl alcohol; chloroform at 20℃; for 2h; Inert atmosphere; | 59% |
- 109-72-8, 29786-93-4
n-butyllithium
- 627-05-4
1-nitrobutane
Conditions
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide In tetrahydrofuran -190 deg C -> room temperature; | 19% |
Conditions
| Conditions | Yield |
|---|---|
| With tetraphenylphosphonium nitrite (ionic form) Yield given. Yields of byproduct given; | |
| With silver(I) nitrite; diethyl ether | |
| With silver(I) nitrite; Petroleum ether | |
| With tetraphenylphosphonium nitrite (ionic form) Yield given. Yields of byproduct given; |
Conditions
| Conditions | Yield |
|---|---|
| With diethyl ether |
Conditions
| Conditions | Yield |
|---|---|
| With tetraphenylphosphonium nitrite (ionic form) Yield given. Yields of byproduct given; | |
| With silver(I) nitrite; Petroleum ether | |
| With silver(I) nitrite; diethyl ether | |
| With tetraphenylphosphonium nitrite (ionic form) Yield given. Yields of byproduct given; |
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1-NITROBUTANE
Specification
The 1-Nitrobutane,with the CAS registry number 627-05-4.It belongs to the product categories of Miscellaneous Organic Building Blocks;Chemical Synthesis;Nitrogen Compounds;Organic Building Blocks.This chemical's molecular formula is C4H9NO2 and molecular weight is 103.11.What's more,its systematic name is butane,1-nitro-.
Physical properties about 1-Nitrobutane are:
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -8.13E+01 | deg C | EXP | |
| Boiling Point | 153 | deg C | EXP | |
| log P (octanol-water) | 1.47 | (none) | EXP | |
| Water Solubility | 4600 | mg/L | 25 | EXP |
| Vapor Pressure | 3.79 | mm Hg | 25 | EXP |
| Henry's Law Constant | 1.19E-04 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 1.50E-12 | cm3/molecule-sec | 25 | EXP |
You can still convert the following datas into molecular structure:
(1)SMILES:[O-][N+](=O)CCCC;
(2)InChI:InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3;
(3)InChIKey:NALZTFARIYUCBY-UHFFFAOYSA-N.
The toxicity data of 1-Nitrobutane as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LDLo | oral | 500mg/kg (500mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: ATAXIA | Journal of Industrial Hygiene and Toxicology. Vol. 22, Pg. 315, 1940. |