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Cas Database |
| Name |
3-Indoleformic acid |
EINECS | 212-231-6 |
| CAS No. | 771-50-6 | Density | 1.408 g/cm3 |
| PSA | 53.09000 | LogP | 1.86610 |
| Solubility | N/A | Melting Point |
232-240 °C |
| Formula | C9H7NO2 | Boiling Point | 419.6 °C at 760 mmHg |
| Molecular Weight | 161.16 | Flash Point | 207.6 °C |
| Transport Information | N/A | Appearance | light beige powder |
| Safety | 22-24/25-36/37/39-26 | Risk Codes | 36/37/38-21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn, Xi
|
| Synonyms |
1H-indole-3-carboxylate;Indole-3-carboxylic acid;1H-Indole-3-carboxylic acid;3-Indole carboxylic acid;3-Indolecarboxylic acid;Indole-3-carboxylicacid;formic acid/methanoic acid;3-Carboxyindole; |
Article Data | 91 |
3-Indoleformic acid Synthetic route
- 27018-76-4
1-benzylindole-3-carboxylic acid
- 771-50-6
1H-indole-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In benzene at -10 - 20℃; for 18h; | 98% |
| Conditions | Yield |
|---|---|
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 96% |
| Stage #1: 3-methoxycarbonylindole With sodium hydroxide In water; isopropyl alcohol at 90℃; for 1h; Stage #2: With hydrogenchloride In water; isopropyl alcohol at 0℃; | 85% |
| With sodium hydroxide In isopropyl alcohol at 85 - 90℃; for 1h; | 61% |
| With water; sodium hydroxide for 3h; Inert atmosphere; Reflux; | |
| Stage #1: 3-methoxycarbonylindole With potassium hydroxide In water at 65℃; for 2h; Stage #2: With hydrogenchloride In water pH=5; Cooling; |
- 83451-61-0
1-acetyl-1H-indole-3-carboxylic acid
- 771-50-6
1H-indole-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water at 70℃; for 4h; | 95% |
| Conditions | Yield |
|---|---|
| With lithium tert-butoxide In N,N-dimethyl-formamide at 100℃; under 760.051 Torr; for 24h; Reagent/catalyst; Time; | 95% |
| Stage #1: indole; carbon dioxide With lithium tert-butoxide In N,N-dimethyl-formamide at 100℃; under 760.051 Torr; for 24h; Stage #2: With hydrogenchloride In water; N,N-dimethyl-formamide Reagent/catalyst; Solvent; | 95% |
| With dimethylaluminum chloride In hexane; toluene at 80℃; under 22502.3 Torr; for 3h; Temperature; Autoclave; | 37% |
| With dimethylaluminum chloride In hexane; toluene at 20℃; under 22502.3 Torr; for 3h; Friedel-Crafts reaction; regioselective reaction; | 28% |
- 771-50-6
1H-indole-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 18h; | 95% |
- 30030-90-1
2,2,2-trichloro-1-(1H-indol-3-yl)ethan-1-one
- 771-50-6
1H-indole-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol for 22h; Time; Reflux; | 93.1% |
| With potassium hydroxide | |
| With sodium hydroxide | |
| With potassium hydroxide |
| Conditions | Yield |
|---|---|
| Stage #1: indole With zinc(II) chloride for 0.5h; Stage #2: phosgene at 10℃; for 4h; Stage #3: With sodium hydroxide for 2h; Reagent/catalyst; Temperature; | 93% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromoindole With isopropylmagnesium chloride In tetrahydrofuran at 0℃; for 0.166667h; Stage #2: With n-butyllithium In tetrahydrofuran; hexane at -20℃; for 0.5h; Stage #3: carbon dioxide In tetrahydrofuran; hexane at -20℃; for 0.5h; | 89% |
- 771-50-6
1H-indole-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water at 80℃; for 24h; | 85% |
| Conditions | Yield |
|---|---|
| Stage #1: indole; trifluoroacetic anhydride In N,N-dimethyl-formamide at 0 - 20℃; for 3.5h; Stage #2: With sodium hydroxide at 55℃; for 6h; | 82% |
| Stage #1: indole; trifluoroacetic anhydride In N,N-dimethyl-formamide at 0 - 20℃; for 3h; Stage #2: With sodium hydroxide at 50℃; | 77% |
| Stage #1: indole; trifluoroacetic anhydride In N,N-dimethyl-formamide at 0℃; for 3h; Stage #2: With sodium hydroxide In N,N-dimethyl-formamide at 100℃; for 12h; | |
| Stage #1: indole; trifluoroacetic anhydride Stage #2: With sodium hydroxide | |
| Stage #1: indole; trifluoroacetic anhydride In N,N-dimethyl-formamide at 0 - 20℃; for 2h; Inert atmosphere; Stage #2: With sodium hydroxide In water for 3h; Reflux; |
3-Indoleformic acid Chemical Properties
Molecular Structure of Indole-3-carboxylic acid (771-50-6):
EINECS: 212-231-6
IUPAC Name: 1H-Indole-3-carboxylic acid
Molecular Formula: C9H7NO2
Molecular Weight: 161.157380 g/mol
XLogP3: 2
H-Bond Donor: 2
H-Bond Acceptor: 2
Index of Refraction: 1.725
Molar Refractivity: 45.45 cm3
Molar Volume: 114.4 cm3
Surface Tension: 71.6 dyne/cm
Density: 1.408 g/cm3
Flash Point: 207.6 °C
Melting Point: 232-234 °C (dec.)(lit.)
Boiling Point: 419.6 °C at 760 mmHg
Enthalpy of Vaporization: 70.99 kJ/mol
Vapour Pressure: 8.6E-08 mmHg at 25 °C
Water Solubility: 1351 mg/L at 25 °C
Melting Point: 230-235 ºC
BRN: 129435
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
InChI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
InChIKey: KMAKOBLIOCQGJP-UHFFFAOYSA-N
3-Indoleformic acid Safety Profile
Safety Information of Indole-3-carboxylic acid (771-50-6):
Hazard Codes: 
Xn,
Xi
Hazard Note: Irritant
Risk Statements: 36/37/38-21/22
36/37/38: Irritating to eyes, respiratory system and skin
21/22: Harmful in contact with skin and if swallowed
Safety Statements: 22-24/25-36/37/39-26
22: Do not breathe dust
24/25: Avoid contact with skin and eyes
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany: 3
RTECS: NK7882892
3-Indoleformic acid Specification
Indole-3-carboxylic acid (771-50-6) is light beige powder, known as 1H-Indole-3-carboxylic acid ; 3-Indolecarboxylic acid ; 3-Indolylcarboxylic acid ; Acide 1H-indole-3-carboxylique ; Indole-3-carboxylicacid . It is incompatible with strong oxidizing agents, strong reducing agents, strong acids, strong bases, bases. When heated to decomposition, it yields Nitrogen oxides, Carbon monoxide , Carbon dioxide . Indole-3-carboxylic acid (771-50-6) is mainly used for the synthesis of Tropisetron .
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