Isobutyl nitrite
Structural formula
| Business number | 05LL |
|---|---|
| Molecular formula | C4H9NO2 |
| Molecular weight | 103.12 |
| label |
2-methylpropyl nitrite, 2-Methylpropyl nitrite, Nitrous acid 2-Methylpropyl ester, (CH3)2CHCH2ONO |
Numbering system
CAS number:542-56-3
MDL number:MFCD00002056
EINECS number:208-819-7
RTECS number:RA0805000
BRN number:1699518
PubChem ID:None
Physical property data
1. Properties: colorless to yellow liquid[1]
2. Boiling point (℃): 66~67[2]
3. Relative density (water=1): 0.87 (22℃)[3]
4. Relative density (air=1): 3.56 [4]
5. Octanol/water partition coefficient: 2.28[5]
6. Flash point (℃ ): -21.11[6]
7. Explosion upper limit (%): 26.9[7]
8. Explosion Lower limit (%): 1.2[8]
9. Solubility: Slightly soluble in water, miscible in ethanol. [9]
Toxicological data
1. Acute toxicity[10]
LD50: 410mg/kg (rat oral); 205mg/kg (mouse oral) Oral)
LC50: 777ppm (rat inhalation, 4h)
2. Irritation No information available
Ecological data
1. Ecotoxicity No data available
2. Biodegradability No data available
3 .Non-biodegradability No information available
4. Other harmful effects[11] This substance may be harmful to the environment and is harmful to the environment. Bodies of water should be given special attention.
Molecular structure data
1. Molar refractive index: 25.89
2. Molar volume (cm3/mol): 103.1
3. Isotonic specific volume (90.2K ): 238.3
4. Surface tension (dyne/cm): 28.4
5. Polarizability (10-24cm3): 10.26
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 38.7
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 53.7
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Stability[12] Stable
2. Incompatible substances[13] Strong oxidizing agent
3. Conditions to avoid contact[14]Heating
4. Polymerization hazard[15] No polymerization
5. Decomposition products[16 ] Nitrogen oxides
Storage method
Storage Precautions[17] Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Keep away from light. The storage temperature should not exceed 37℃. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with leakage emergency response equipment and suitable containment materials.
Synthesis method
Purpose
Used as solvent for organic synthesis. [18]
