structural formula
| business number | 01×8 |
|---|---|
| molecular formula | c11h12n2o |
| molecular weight | 188.23 |
| label |
1-(4-methylphenyl)-3-methyl-5-pyrazolinone, 1-tolyl-3-methyl-5-pyrazolone, 2,4-dihydro-5-methyl-2-(4-methylphenyl)-3h-pyrazol-3-one |
numbering system
cas number:86-92-0
mdl number:none
einecs number:201-708-4
rtecs number:uq9680000
brn number:none
pubchem id:none
physical property data
1. physical property data
1. character: unsure
2. density (g/ml,25/4℃): unsure
3. relative vapor density (g/ml,air=1): unsure
4. melting point (ºc):129 °c
5. boiling point (ºc,normal pressure): unsure
6. boiling point (ºc,5.2kpa): unsure
7. refractive index: unsure
8. flashpoint (ºc): unsure
9. specific optical rotation (º): unsure
10. autoignition point or ignition temperature (ºc): unsure
11. vapor pressure (kpa,25ºc): unsure/log value of the partition coefficient of water) : unsure
17. explosion limit (%,v/v): unsure
18. lower explosion limit (%,v/v): unsure
19. solubility: uncertain
toxicological data
1, acute toxicity:
rat caliber ld50: 7450mg/kg;
ecological data
none yet
molecular structure data
5. molecular property data:
1. molar refractive index: 55.63
2. molar volume (m3/mol）：163.6
3. isotonic specific volume (90.2k):413.9
4. surface tension (dyne/cm):40.9
5. polarizability（10-24cm3):22.05
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): 1.6
2. number of hydrogen bond donors: 0
3. number of hydrogen bond acceptors: 2
4. number of rotatable chemical bonds: 1
5. number of tautomers: 3
6. topological molecule polar surface area 32.7
7. number of heavy atoms: 14
8. surface charge: 0
9. complexity: 265
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 yet
storage method
none yet
synthesis method
none yet
purpose
none yet
ix = o />
1. molar refractive index: 55.63
2. molar volume (m3/mol）：163.6
3. isotonic specific volume (90.2k):413.9
4. surface tension (dyne/cm):40.9
5. polarizability（10-24cm3):22.05
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): 1.6
2. number of hydrogen bond donors: 0
3. number of hydrogen bond acceptors: 2
4. number of rotatable chemical bonds: 1
5. number of tautomers: 3
6. topological molecule polar surface area 32.7
7. number of heavy atoms: 14
8. surface charge: 0
9. complexity: 265
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 yet
storage method
none yet
synthesis method
none yet
purpose
none yet
number of structural centers: 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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