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

t; mso-bidi-font-family: 宋体”>

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