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Essential Information

Cas No: 491-54-3

Density: 1.5 ± 0.1 g / cm3

Boiling point: 543.8 ± 50.0 ° C at 760 mmHg

Melting Point: 156-157 º C (lit.)

Molecular Formula: C16H12O6

Molecular Weight: 300.263

Flash Point: 207.1 ± 23.6 ° C

Exact Mass: 300.063385

PSA: 100.13000,  logP: 2.74

Vapor Pressure: 0.0 ± 1.5 mmHg at 25 ° C

Refractive Index: 1.710

Storage Conditions: 2-8 ° C

Molecular Structure

Molar refractive index: 76.232

Molar volume: (cm3 / mol): 195.13

Isotonic specific volume (90.2k): 578.04

Surface tension (dyne / cm): 77.05

Polarizability (10-24cm3): 30.22

Computational Chemistry

1. Reference value for hydrophobic parameter calculation (xlogp): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond receptors: 6

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 24

6. Topological molecular polarity surface area 96.2

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 465

10. Number of isotopic atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of indeterminate chemical bond stereocenters: 0

15. Number of covalent bond units: 1