structural formula
| business number | 01ad |
|---|---|
| molecular formula | c9h13no2 |
| molecular weight | 167.21 |
| label |
3-hydroxy-α-[(methylamino)methyl]-benzyl alcohol |
numbering system
cas number:59-42-7
mdl number:none
einecs number:200-424-8
rtecs number:do7175000
brn number:none
pubchem id:none
physical property data
none yet
toxicological data
1, acute toxicity: women through the eyes tdlo: 188ug/kg; infants via eye tdlo: 5500ug/kg; rats via oral tdlo: 350mg/kg; rat subcutaneousld50 ：28mg/kg;
ratintraduodenal ld50：65mg /kg; mouse intraperitoneal ldlo: 60mg/kg; mouse subcutaneously ld50: 875mg/kg; mouse intravenous ld50: 38mg/ kg
2 , reproductive toxicity: female rat intravenous tdlo: 20ug/kg, conception after 6 weeks; female domestic venoustdlo: 40ug/kg, 16 weeks after conception
ecological data
none yet
molecular structure data
5. molecular property data:
1. molar refractive index: 47.44
2. molar volume (m3/mol）：144.2
3. isotonic specific volume (90.2k):382.0
4. surface tension (dyne/cm):49.1
5. polarizability（10-24cm3):18.81
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 3
3. number of hydrogen bond acceptors: 3
4. number of rotatable chemical bonds: 3
5. number of tautomers: 3
6. topological molecule polar surface area 52.5
7. number of heavy atoms: 12
8. surface charge: 0
9. complexity: 130
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 1
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 yet
storage method
none yet
synthesis method
none yet
purpose
none yet
sup>3):18.81
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 3
3. number of hydrogen bond acceptors: 3
4. number of rotatable chemical bonds: 3
5. number of tautomers: 3
6. topological molecule polar surface area 52.5
7. number of heavy atoms: 12
8. surface charge: 0
9. complexity: 130
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 1
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 yet
storage method
none yet
synthesis method
none yet
purpose
none yet
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