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
• 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: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

Resource:allhdi.com