
structural formula
| business number | 03s3 |
|---|---|
| molecular formula | c8h11no3 |
| molecular weight | 169.18 |
| label |
aromatic compounds |
numbering system
cas number:138-65-8
mdl number:mfcd00066505
einecs number:205-337-9
rtecs number:dn6300000
brn number:2210994
pubchem number:24853534
physical property data
none
toxicological data
acute toxicity data :
rat subcutaneous ld50:>2mg/kg
rat vein ld50:130ug/kg
mouse abdominal cavity ld50:15600ug/kg
mouse subcutaneous ld50:40mg/kg
mouse vein ld50:4700ug/kg
ecological data
none
molecular structure data
molecular property data:
1、 molar refractive index:44.63
2、 molar volume(m3/mol) :121.0
3、 isotonic specific volume(90.2k):358.3
4、 surface tension(3.0 dyne/cm):76.7
5、 polarizability0.5 10-24 cm3):17.69
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 4
3. number of hydrogen bond acceptors: 4
4. number of rotatable chemical bonds: 2
5. number of tautomers: 10
6. topological molecule polar surface area 86.7
7. number of heavy atoms: 12
8. surface charge: 0
9. complexity: 142
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 0
12. uncertain number of atomic stereocenters: 1
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
maximum absorption wavelength279nm. minimum absorption wavelength252nm.
storage method
ying chong store in argon gas seal, dry and protected from light.
synthesis method
none
purpose
biochemical research . medicine
0pt; mso-pagination: wi-orphan” align=left>5, polarizability(0.5 10-24cm3):17.69
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 4
3. number of hydrogen bond acceptors: 4
4. number of rotatable chemical bonds: 2
5. number of tautomers: 10
6. topological molecule polar surface area 86.7
7. number of heavy atoms: 12
8. surface charge: 0
9. complexity: 142
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 0
12. uncertain number of atomic stereocenters: 1
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
maximum absorption wavelength279nm. minimum absorption wavelength252nm.
storage method
ying chong store in argon gas seal, dry and protected from light.
synthesis method
none
purpose
biochemical research . medicine

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