8-chlorotheophylline 8-chlorotheophylline

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:85-18-7

mdl number:mfcd00005581

einecs number:201-590-4

rtecs number:xh5063000

brn number:203068

pubchem number:24892943

physical property data

1. physical property data

1. character: uncertain.

2. density (g/ml,25/4℃): unsure

3. relative vapor density (g/ml,air=1): unsure

4. melting point (ºc): 290℃(decomposed)

5. boiling point (ºc,normal pressure): uncertain

6. boiling point (ºc,5.2kpa): unsure

7. refractive index: uncertain

8. flash point (ºc): unsure

9. specific optical rotation (º): unsure

10. autoignition point or ignition temperature (ºc): unsure

11. vapor pressure (kpa,25ºc�0pt”>/log value of water) partition coefficient: uncertain

17. explosion limit (%,v/v): unsure

18. lower explosion limit (%,v/v): unsure

19. solubility: uncertain.

toxicological data

1, acute toxicity:

mouse caliber ld50: 440mg/kg; mouse vein ld50: 270mg/kg

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 48.04

2. molar volume (m³/mol）：134.8

3. isotonic specific volume (90.2k):389.6

4. surface tension (dyne/cm):69.6

5. polarizability（10^-24cm³):19.04

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: 4

6. topological molecule polar surface area 69.3

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 297

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

ize: 9pt; font-family: 宋体; mso-bidi-font-family: arial; mso-ascii-font-family: arial; mso-hansi-font-family: arial”>5. molecular property data:

1. molar refractive index: 48.04

2. molar volume (m³/mol）：134.8

3. isotonic specific volume (90.2k):389.6

4. surface tension (dyne/cm):69.6

5. polarizability（10^-24cm³):19.04

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: 4

6. topological molecule polar surface area 69.3

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 297

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: 3

4. number of rotatable chemical bonds: 0

5. number of tautomers: 4

6. topological molecular polarity surface area 69.3

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 297

10 .the number of isotope atoms: 0

11. the number of determined atomic stereocenters: 0

12. the number of uncertain atomic stereocenters: 0

13. determined number of stereocenters of chemical bonds: 0

14. number of uncertain stereocenters of chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

none yet

synthesis method

none yet

purpose

none yet