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5-nitrosalicylicaldehyde

5-Nitrosalicylicaldehyde structural formula

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

  1. Appearance: light yellow or white powder.
  2. Density (g/mL, 20℃): Undetermined
  3. Relative vapor density (g/mL, air=1): Undetermined
  4. Melting point ( ºC): 125-128
  5. Boiling point (ºC, normal pressure): Undetermined
  6. Boiling point (ºC, KPa): Undetermined
  7. Refractive index: Undetermined Determined
  8. Flash point (ºC): Not determined
  9. Specific optical rotation (º): Not determined
  10. Autoignition point or ignition temperature (ºC): Not determined Determined
  11. Vapor pressure (mmHg, 20.2ºC): Undetermined
  12. Saturation vapor pressure (kPa, ºC): Undetermined
  13. Heat of combustion (KJ/mol ): Undetermined
  14. Critical temperature (ºC): Undetermined
  15. Critical pressure (KPa): Undetermined
  16. Oil-water (octanol/water) partition coefficient Log value: Undetermined
  17. Upper explosion limit (%, V/V): Undetermined
  18. Lower explosion limit (%, V/V): Undetermined
  19. 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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