Structural formula
| Business number | 02C2 |
|---|---|
| Molecular formula | C12H15NO2 |
| Molecular weight | 205.25 |
| label |
AAMX, Acetoacet-m-xylidide |
Numbering system
CAS number:97-36-9
MDL number:MFCD00039836
EINECS number:202-576-0
RTECS number:AK4585000
BRN number:None
PubChem number:24878218
Physical property data
1. Properties: White crystalline powder.
2. Density (g/mL, 20℃): 1.24
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 88-91
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, kPa): Undetermined
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7. Refractive index: Undetermined
8. Flash point (ºC): 171
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 20.2ºC): Not determined
12. Saturated vapor pressure ( kPa, ºC): 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) distribution coefficient: Undetermined
17. Explosion upper limit (%, V/ V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: Rat oral LD50: 3mg/kg;
Ecological data
None
Molecular structure data
1. Molar refractive index: 59.47
2. Molar volume (cm3/mol): 185.1
3. Isotonic specific volume (90.2K ): 470.9
4. Surface tension (dyne/cm): 41.8
5. Polarizability (10-24cm3): 23.57
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: 2
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: 8
6. Topological molecule polar surface area 46.2
7. Number of heavy atoms: 15
8. Surface charge: 0
9. Complexity: 250
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
None
Storage method
None
Synthesis method
It is synthesized from ethyl acetoacetate and 2,4-dimethylaniline.
Purpose
Mainly used as intermediates for dyes, organic pigments, and pesticides.
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