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