2,2,2-Trifluoroethanol 2,2,2-Trifluoroethanol

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:75-89-8

MDL number:MFCD00004672

EINECS number:200-913-6

RTECS number:KM5250000

BRN number:1733203

PubChem number:24890367

Physical property data

1. Properties: colorless liquid^[1]

2. Melting point (℃): -43.5^[2]

3. Boiling point (℃): 103~105 (98.7kPa)^[3]

4. Relative density (water=1): 1.288~1.373 ^[4]

5. Relative vapor density (air=1): 3.45^[5]

6. Saturated vapor pressure (kPa ): 9.31 (25℃)^[6]

7. Octanol/water partition coefficient: 0.41^[7]

8. Flash point (℃): 29.44 (CC) ^[8]

9. Explosion limit (%): 42^[9]

10. Lower explosion limit (%): 5.5^[10]

11. Solubility: miscible with water and most organic solvents. ^[11]

12. Relative density (25℃, 4℃): 1.3816

13. Gas phase standard claims heat (enthalpy) (kJ·mol ^-1): -878.81

14. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -922.78

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 750μg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 20mg/24H, severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 100mg/20s, severity of reaction: severe.

2. Acute toxicity: Rat oral LD50: 240mg/kg; Rat skin contact LD50: 1680mg/kg; Rabbit skin contact LD50: 390μL/kg; Rat inhalation LC50 : 470ppm/6H;

3. Toxic by inhalation, oral administration or contact with skin. Irritating to eyes and skin.

4. Acute toxicity ^[12]

LD50: 240mg/kg (rat oral); 1680mg/kg (rat transdermal); 366mg/kg (mouse oral)

LC50: 2900mg/m³ (mouse inhalation, 2h)

5. Irritation^[13]

Rabbit transdermal: 0.75mg (24h), severe irritation.

Rabbit eye: 100mg (20s), severe irritation.

Ecological data

Slightly hazardous to water, avoid contact of undiluted or large quantities of product with groundwater, waterways or sewage systems.

Molecular structure data

1. Molar refractive index: 13.30

2. Molar volume (cm³/mol): 75.4

3. etc.�Specific volume (90.2K): 152.0

4. Surface tension (dyne/cm): 16.5

5. Polarizability (10^-24 cm³): 5.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 38.5

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^[14] Stable

2. Incompatible substances^[15] Strong oxidants, strong alkali, potassium, sodium

3. Avoid humid conditions ^[16] Humid air

4. Polymerization hazard^[17] No polymerization

5. Decomposition products^[18] Hydrogen fluoride

Storage method

Storage Precautions^[19] Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C and the container should be kept sealed. It should be stored separately from oxidants, alkalis, active metal powders, etc., 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

None

Purpose

1. As an introduction agent for trifluoroethyl and trifluoroethoxy agents, the synthetic anesthetics Fluroxene, Isoflurane and Desflurane, and the central nervous system stimulant Flurotidine Flowotyl, proton pump blocker Lansoprazol (PP inhibitor), antiarrhythmic drug Flecamide, analgesic benzodiazepine (Quazepam), dysuria treatment Drug KMD-3213, herbicide Triflusulfuronmethyl. Used as a high-grade solvent with excellent performance, high-grade instrument cleaning agent, and raw material for organic synthesis.

2. Used in drug manufacturing and as organic solvents. ^[20]