Indole-3-carboxaldehyde
Structural formula
| Business number | 053G |
|---|---|
| Molecular formula | C9H7NO |
| Molecular weight | 145.16 |
| label |
3-Indolecarboxaldehyde, 3-Indolealdehyde, 1H-Indole-3-carboxaldehyde |
Numbering system
CAS number:487-89-8
MDL number:MFCD00005622
EINECS number:207-665-8
RTECS number:NL5993600
BRN number:114117
PubChem number:24847903
Physical property data
1. Character: light yellow solid
2. Density (g/ m3,25/4℃): Undetermined
3 . Relative vapor density (g/cm3,Air=1): Undetermined
4. Melting point (ºC):193-198
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC,5.2kPa): Undetermined
7. Refractive index: Undetermined
8. Flash Point (ºC):240
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
12. Saturated vapor pressure (kPa,60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/Log value of the partition coefficient of water:1.32
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: slightly soluble in water
Toxicological data
Acute toxicity: mice intraperitoneally LDLo: 600 mg/kg, autonomic nervous system –Smooth muscle relaxant (mechanism undefined, antispasmodic), Behavioral–Anticonvulsant Behavior–Change in body activity ( Specific analysis).
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 45.28
2. Molar volume (cm3/mol): 113.5
3. Isotonic specific volume (90.2K): 315.7
4. Surface tension (dyne/cm): 59.8
5. Polarizability (10-24cm3): 17.95
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: 1
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: 3
6. Topological molecule polar surface area 32.9
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 158
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
Use and store according to specifications, no decomposition will occur, and avoid contact with oxides
Storage method
Save sealed and placed in a ventilated, dry environment
Synthesis method
None yet
Purpose
Used to prepare indole derivatives