8-Chlorotheophylline 8-Chlorotheophylline
Structural formula
| Business number | 01VF |
|---|---|
| Molecular formula | C7H7ClN4O2 |
| Molecular weight | 214.61 |
| label |
8-chlorophylline, 8-Chloro-1,3-dimethyl-2,6-(1H,3H)-purinedione, 8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione |
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