Structural formula
Business number | 03S3 |
---|---|
Molecular formula | C8H11NO3 |
Molecular weight | 169.18 |
label |
aromatic compounds |
Numbering system
CAS number:138-65-8
MDL number:MFCD00066505
EINECS number:205-337-9
RTECS number:DN6300000
BRN number:2210994
PubChem number:24853534
Physical property data
None
Toxicological data
Acute toxicity data :
Rat subcutaneous LD50:>2mg/kg
Rat vein LD50:130ug/kg
Mouse abdominal cavity LD50:15600ug/kg
Mouse subcutaneous LD50:40mg/kg
Mouse vein LD50:4700ug/kg
Ecological data
None
Molecular structure data
Molecular property data: 1、 Molar refractive index:44.63 2、 Molar volume(m3/mol) :121.0 3、 Isotonic specific volume(90.2K):358.3 4、 Surface tension(3.0 dyne/cm):76.7 5、 Polarizability0.5 10-24 cm3):17.69
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 4
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 10
6. Topological molecule polar surface area 86.7
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 142
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
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
Maximum absorption Wavelength279nm. Minimum absorption wavelength252nm.
Storage method
Ying Chong Store in argon gas seal, dry and protected from light.
Synthesis method
None
Purpose
Biochemical Research . Medicine
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Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 4
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 10
6. Topological molecule polar surface area 86.7
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 142
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
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
Maximum absorption Wavelength279nm. Minimum absorption wavelength252nm.
Storage method
Ying Chong Store in argon gas seal, dry and protected from light.
Synthesis method
None
Purpose
Biochemical Research . Medicine