structural formula
| business number | 05ux |
|---|---|
| molecular formula | c12h12 |
| molecular weight | 156.22 |
| label |
aromatic compounds |
numbering system
cas number:575-41-7
mdl number:mfcd00004036
einecs number:209-384-6
rtecs number:qj4420000
brn number:2039378
pubchem number:24862802
physical property data
1. physical property data
1. properties: liquid.
2. density (g/ml, 25/4℃): 1.0144
3. refractive index (nd20): 1.6102
4. flash point (℃): 109
5. melting point (℃): -6~-3
6. boiling point (ºc): 265.2
7. boiling point (ºc, 0.133kpa): 107
8. solubility: immiscible with water.
9. relative density (20℃, 4℃): 1.0063
10. refractive index at room temperature (n25): 1.6080
11. liquid phase standard hot melt (j·mol-1·k-1): 284.2
toxicological data
none yet
ecological data
none yet
molecular structure data
5. molecular property data:
1. molar refractive index: 53.74
2. molar volume (cm3/mol): 156.0
3. isotonic specific volume (90.2k): 386.3
4. surface tension (dyne/cm): 37.5
5. polarizability (10-24cm3): 21.30
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 0
3. number of hydrogen bond acceptors: 0
4. number of rotatable chemical bonds: 0
5. number of tautomers: none
6. topological molecule polar surface area 0
7. number of heavy atoms: 12
8. surface charge: 0
9. complexity: 150
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
1. exists in oriental tobacco leaves and smoke.
storage method
1. storage
should be kept sealed in a cool place.
synthesis method
1. tobacco: or, 57.
purpose
2. use
used in organic synthesis.
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