Structural formula
| Business number | 059V |
|---|---|
| Molecular formula | C4H9Br |
| Molecular weight | 137.02 |
| label |
tert-butane bromide, Trimethyl bromide, tert-butyl bromide, 2-Methyl-2-bromopropane, tert-Butyl bromide, (CH3)3CBr, Halogenated hydrocarbon solvents, aliphatic compounds |
Numbering system
CAS number:507-19-7
MDL number:MFCD00000125
EINECS number:208-065-9
RTECS number:TX4150000
BRN number:1730892
PubChem number:24848212
Physical property data
1. Properties: colorless or light yellow liquid with special smell.
2. Relative density (g/ cm3, 20/4℃): 1.216
3. Relative density (g/ cm3 ,25/25℃): 1.215
4. Melting point (ºC): -16.3
5. Boiling point (ºC, normal pressure): 72.8
6. Refractive index (n20ºC): 1.4278
7. Refractive index (n25ºC): 1.4252
8. Flash point (ºC): 18
9. Solubility: Infinitely miscible with ordinary solvents, insoluble in water.
10. The liquid phase standard claims heat (enthalpy) (kJ·mol-1): -163.8
11. The gas phase standard claims heat (enthalpy) (kJ·mol-1): -132.4
12. Gas phase standard entropy (J·mol-1·K-1): 332.07
13. Gas phase standard formation free energy (kJ·mol-1): -25.8
14. Gas phase standard hot melt (J·mol-1·K-1): 116.52
Toxicological data
1. Acute toxicity: rat intraperitoneal LD50: 1250mg/kg, no detailed instructions except lethal dose;
Mouse intraperitoneal LD50: 4400mg/kg, no detailed instructions except lethal dose ;
2. Oncogenic data: Mouse intraperitoneal TDLo: 3000 mg/kg/8W-I, RTECS standard for tumors, causing lung, chest or respiratory system tumors.
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 28.27
2. Molar volume (cm3/mol): 107.7
3. Isotonic specific volume (90.2K ): 238.5
4. Surface tension (dyne/cm): 23.9
5.Polarizability (10-24cm3): 11.21
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 0
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: None
6. Topological molecule polar surface area 0
7. Number of heavy atoms: 5
8. Surface charge: 0
9. Complexity: 25.1
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
Use and store according to specifications. It will not decompose and avoid contact with oxides. Flammable liquids can easily cause combustion when exposed to open flames or high heat. It decomposes under high heat or combustion and releases toxic gases. Has a special pungent smell.
Storage method
Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.
Synthesis method
tert-butyl alcohol is obtained by bromination.
Purpose
Solvents, organic synthesis intermediates.
