1,2,3-benzotriazin-4(3H)-one
Structural formula
| Business number | 0221 |
|---|---|
| Molecular formula | C7H5N3O |
| Molecular weight | 147.13 |
| label |
1,2,3-benzotriazin-4-one, 1,2,3-benzotriazin-4-one |
Numbering system
CAS number:90-16-4
MDL number:MFCD00052387
EINECS number:201-971-5
RTECS number:DM0800000
BRN number:124996
PubChem number:24860827
Physical property data
None
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index 39.71
2. Molar volume (cm3/mol): 99.5
3. Isotonic specific volume (90.2K) :279.9
4. Surface tension (dyne/cm): 62.6
5. Polarizability (10-24cm3): 15.74
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: 3
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 3
6. Topological molecule polar surface area 53.8
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 202
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
None
