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Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:97-50-7

MDL number:MFCD00025752

EINECS number:202-586-5

RTECS number:None

BRN number:2211013

PubChem number:24862121

Physical property data

1. Characteristics: white to light gray crystal.
2. Density (g/mL, 20?): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point ( ºC): 89-92
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

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 45.64

2. Molar volume (cm³/mol): 132.6

3. Isotonic specific volume (90.2K ): 359.2

4. Surface tension (dyne/cm): 53.7

5. Polarizability (10-24cm3): 18.09

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 44.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 145

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

Used in the synthesis of naphthol AS-ITR, Pigment Red 5 and other dyes and their intermediates.

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