5-nitrosalicylicaldehyde
Structural formula
Business number | 02C8 |
---|---|
Molecular formula | C7H5NO4 |
Molecular weight | 167.12 |
label |
2-hydroxy-5-nitrobenzoyl, 2-Hydroxy5-nitrobenzaldehyae |
Numbering system
CAS number:97-51-8
MDL number:MFCD00007337
EINECS number:202-587-0
RTECS number:CU6675000
BRN number:512565
PubChem number:24856642
Physical property data
- Appearance: light yellow or white powder.
- Density (g/mL, 20℃): Undetermined
- Relative vapor density (g/mL, air=1): Undetermined
- Melting point ( ºC): 125-128
- Boiling point (ºC, normal pressure): Undetermined
- Boiling point (ºC, KPa): Undetermined
- Refractive index: Undetermined Determined
- Flash point (ºC): Not determined
- Specific optical rotation (º): Not determined
- Autoignition point or ignition temperature (ºC): Not determined Determined
- Vapor pressure (mmHg, 20.2ºC): Undetermined
- Saturation vapor pressure (kPa, ºC): Undetermined
- Heat of combustion (KJ/mol ): Undetermined
- Critical temperature (ºC): Undetermined
- Critical pressure (KPa): Undetermined
- Oil-water (octanol/water) partition coefficient Log value: Undetermined
- Upper explosion limit (%, V/V): Undetermined
- Lower explosion limit (%, V/V): Undetermined
- Solubility: Not determined
Toxicological data
Acute toxicity: Rat oral LD50: 799mg/kg; Mouse oral LD50: 672mg/kg;
Ecological data
None
Molecular structure data
1. Molar refractive index: 41.43
2. Molar volume (cm3/mol): 111.3
3. Isotonic specific volume (90.2K ): 322.8
4. Surface tension (dyne/cm): 70.5
5. Polarizability (10-24cm3): 16.42
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: 1
5. Number of tautomers: 4
6. Topological molecule polar surface area 83.1
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 188
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
None
Purpose
Intermediates for organic synthesis of medicines, spices and dyes.
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