Structural formula
| Business number | 033P |
|---|---|
| Molecular formula | C6H13N |
| Molecular weight | 99.17 |
| label |
Azepane, azepine, cycloheximide, Hexahydro-1H-azepine, Cyclohexamethyleneimine, homopiperidine, Hexamethyleneimine, Cyclohexamethylenimine, HMI, heterocyclic compounds, Rust inhibitor, additive, herbicide, Fungicide |
Numbering system
CAS number:111-49-9
MDL number:MFCD00006934
EINECS number:203-875-9
RTECS number:CM3150000
BRN number:1084
PubChem ID:None
Physical property data
1. Properties: colorless to slightly yellow transparent liquid with ammonia odor. [1]
2. Melting point (℃): -37[2]
3. Boiling point (℃): 138[3]
4. Relative density (water=1): 0.88 (20℃)[4]
5. Saturated vapor pressure (kPa): 0.98 (21.1℃) [5]
6. Critical pressure (MPa): 4.27[6]
7. Octanol/water partition coefficient: 1.68[7]
8. Flash point (℃): 18.33; 37 (OC)[8]
9. Ignition temperature (℃): 330[9]
10. Explosion limit (%): 2.3[10]
11. Lower explosion limit (%): 1.6[11]
12. Solubility: soluble In water, easily soluble in ethanol and ether. [12]
Toxicological data
1. Acute toxicity: rat oral LD50: 450mg/kg; rabbit dermal LD50: 1260-2000mg/kg; rabbit dermal LDLO: 1260mg/kg; mouse inhalation LC50: 10800mg/m3/2H; large Rat inhalation LC50: 2450mg/m3/4H;
2. Toxic when taken orally. Vapors are toxic if inhaled. It is corrosive and can cause burns.
3. Acute toxicity[13]
LD50: 20.7mg/kg (large Mouse oral)
LC50: 10800mg/m3 (mouse inhalation, 2h)
Ecological data
Hazardous to water, do not let product come into contact with groundwater.
Molecular structure data
1. Molar refractive index: 31.64
2. Molar volume (cm3/mol): 103.5
3. Isotonic specific volume (90.2K ): 275.4
4. Surface tension (dyne/cm): 50.0
5. Polarizability (10-24cm3): 12.54
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Hydrogen bondNumber of isomers: 1
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: None
6. Topological molecular poles Surface area 12
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 37.4
10. Number of isotope atoms: 0
11. Number of determined atomic stereocenters: 0
12. Number of uncertain atomic stereocenters: 0
13 .Determined number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
1. Stability[14] Stable
2. Incompatible substances [15] Strong oxidants, strong acids
3. Polymerization hazards[16] No aggregation
Storage method
Storage Precautions[17] Store in a cool, well-ventilated special warehouse, and implement the “two people to send and receive, and two people to keep” system. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants and acids, and avoid mixed storage. 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 emergency release equipment and suitable containment materials.
Synthesis method
1. Prepared from 1,6-hexanediamine through deamination and cyclization.
2. Using aniline as raw material, it is produced by catalytic hydrogenation. Aniline vapor is mixed with hydrogen and then enters the reactor. The hydrogenation reaction is carried out at 130~170ºC in the presence of a cobalt catalyst. The reaction is cooled and then distilled to obtain the finished product.
Purpose
1. It is an intermediate of the pesticide herbicide cyclozinone, as well as an intermediate of rubber accelerator and petroleum additives.
2. Used as raw materials for the production of pesticides, pharmaceuticals and rubber products. [18]
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