4-phenoxyaniline
structural formula
| business number | 03se |
|---|---|
| molecular formula | c12h11no |
| molecular weight | 185.23 |
| label |
4-aminophenyl phenyl ether, aromatic compounds |
numbering system
cas number:139-59-3
mdl number:mfcd00007862
einecs number:205-367-2
rtecs number:by7930000
brn number:777708
pubchem number:24898209
physical property data
none
toxicological data
skin/eye irritation data
rabbit skin contact : 500mg/24h mild reaction.
rabbit eye contact :100mg/24hmoderate reaction
mutation data ：
bacteria–salmonella typhimurium: 25ug/plate
rodent–mouse liverdnasynthesis: 10umol/l
ecological data
none
molecular structure data
molecular property data:
1, molar refractive index：56.93
2, molar volume（m3/mol):162.3
3, isotonic specific volume（90.2k）：424.2
4, surface tension（3.0 dyne/cm span>): 46.6
5, polarizability（ 0.5 10-24cm3): 22.56
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: 2
4. number of rotatable chemical bonds: 2
5. number of tautomers: none
6. topological molecule polar surface area 35.2
7. number of heavy atoms: 14
8. surface charge: 0
9. complexity: 158
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
organic reagents, pharmaceutical intermediates
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5, polarizability（ 0.5 10-24cm3): 22.56
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: 2
4. number of rotatable chemical bonds: 2
5. number of tautomers: none
6. topological molecule polar surface area 35.2
7. number of heavy atoms: 14
8. surface charge: 0
9. complexity: 158
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
organic reagents, pharmaceutical intermediates
