1-Dimethylamino-2-propanol 1-Dimethylamino-2-propanol

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:108-16-7

MDL number:MFCD00004532

EINECS number:203-556-4

RTECS number:UB3150000

BRN number:1209244

PubChem number:24864496

Physical property data

1. Properties: colorless liquid^[1]

2. Melting point (ºC): -85^[2]

3. Boiling point (ºC): 121~127^[3]

4. Relative density (water=1): 0.85 (25℃)^{[4 ]}

5. Relative vapor density (air=1): 3.52^[5]

6. Saturated vapor pressure (kPa): 1.06 (20℃)^[6]

7. Octanol/water partition coefficient: -0.52^[7]

8. Flash point (ºC): 35^[8]

9. Ignition temperature (ºC): 225^[9]

10. Explosion upper limit (%): 11.1^[10]

11. Explosion lower limit (%): 2.7^[11]

12. Solubility: soluble in water. ^[12]

Toxicological data

1. Acute toxicity^[13] LD50: 1890mg/kg (rat oral)

2. Irritation^[14]

Rabbit transdermal: 500mg, moderate irritation.

Rabbit eye: 5μl, severe irritation.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[15] This substance is harmful to the environment and should be treated with special Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 30.42

2. Molar volume (cm³/mol): 116.2

3. Isotonic specific volume (90.2K ): 270.8

4. Surface tension (dyne/cm): 29.5

5. Polarizability (10-24cm3): 12.06

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 23.5

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 45.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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^[16] Stable

2. Incompatible materials^[17] Strong oxidants and acids

3. Conditions to avoid contact^[18] sup> Heating

4. Polymerization hazard^[19] No polymerization

Storage method

Storage Precautions^[20] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37°C. Keep away from fire and heat sources. 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. Propylene oxide method: obtained by the reaction of propylene oxide and dimethylamine.

2. Chlorinated isopropyl alcohol method: the reaction of chloroisopropyl alcohol and dimethylamine.

Purpose

1. Used as an intermediate for the drugs promethazine and mesantan. Also used as a stabilizer for acrylonitrile polymers. Chlorination of 1-dimethylamino-2-propanol with thionyl chloride can give 2-chloro-1-dimethylaminopropane hydrochloride [584-49-0].

2. Used as a raw material for organic synthesis and an intermediate for the synthesis of pharmaceutical promethazine. ^[21]