4-phenoxyaniline

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: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