Structural formula
| Business number | 02GH |
|---|---|
| Molecular formula | C8H6BrNO3 |
| Molecular weight | 244.04 |
| label |
2-Bromo-p-nitroacetophenone, 2-Bromo-4′-nitroacetophenone, Alpha-bromo-p-nitroacetophenone, 2-Bromo-4ˊ-nitroacetophenone, 4-nitrobenzoylmethyl bromide, Ω-Bromo-4-nitroacetophenone, 2-Bromo-4′-nitroacetypropionoquinone, Alpha-bromo-p-nitroacetophenone, Asischem D48949, 4′-Nitrophenacyl Bromide, 4-Nitrophenacyl Bromide, Akos Bbs-00003952, Alpha-Bromo-P-Nitroacetophenone, Alpha-Bromo-4-Nitroacetophenone, A-Bromo-P-Nitroacetophenone, 2-Bromo-4′-Nitroacentophenone |
Numbering system
CAS number:99-81-0
MDL number:MFCD00007356
EINECS number:202-789-9
RTECS number:None
BRN number:393567
PubChem number:24850593
Physical property data
1. Properties: needle-like crystals.
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 98
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 5.2kPa): Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturated vapor Pressure (kPa, 60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Undetermined.
Toxicological data
None yet
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 50.55
2. Molar volume (cm3/mol): 145.9
3. Isotonic specific volume (90.2K ): 400.0
4. Surface tension (dyne/cm): 56.4
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 20.04
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
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: 2
6. Topological molecule polar surface area 62.9
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 206
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
. Avoid contact with oxides and alkali.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Keep container tightly sealed. They should be stored separately from oxidants and strong alkali, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.
Synthesis method
It is prepared by bromination of p-nitroacetophenone. The reaction formula is:
Add the solvent chlorobenzene and p-nitroacetophenone into the reaction kettle, add a small amount of bromine dropwise at 18℃, the reaction has started when hydrogen bromide is released, Control the temperature at 26~28°C and add bromine dropwise. After the dripping is completed, react for 1 hour. Raise the temperature to drive out HBr. After post-processing, you can obtain this product.
Purpose
Modification of methionine residues in α-chymotrypsin. Used as raw materials for organic synthesis and pharmaceutical intermediates.
