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CAS No.: | 771-50-6 |
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Name: | 3-Indoleformic acid |
Article Data: | 91 |
Molecular Structure: | |
Formula: | C9H7NO2 |
Molecular Weight: | 161.16 |
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; |
EINECS: | 212-231-6 |
Density: | 1.408 g/cm3 |
Melting Point: | 232-240 °C |
Boiling Point: | 419.6 °C at 760 mmHg |
Flash Point: | 207.6 °C |
Appearance: | light beige powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 36/37/38-21/22 |
Safety: | 22-24/25-36/37/39-26 |
PSA: | 53.09000 |
LogP: | 1.86610 |
1-benzylindole-3-carboxylic acid
1H-indole-3-carboxylic acid
Conditions | Yield |
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With aluminum (III) chloride In benzene at -10 - 20℃; for 18h; | 98% |
Conditions | Yield |
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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; |
1-acetyl-1H-indole-3-carboxylic acid
1H-indole-3-carboxylic acid
Conditions | Yield |
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With sodium hydroxide In ethanol; water at 70℃; for 4h; | 95% |
Conditions | Yield |
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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% |
1H-indole-3-carboxylic acid
Conditions | Yield |
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With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 18h; | 95% |
2,2,2-trichloro-1-(1H-indol-3-yl)ethan-1-one
1H-indole-3-carboxylic acid
Conditions | Yield |
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With potassium hydroxide In methanol for 22h; Time; Reflux; | 93.1% |
With potassium hydroxide | |
With sodium hydroxide | |
With potassium hydroxide |
Conditions | Yield |
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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 |
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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% |
1H-indole-3-carboxylic acid
Conditions | Yield |
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With sodium hydroxide In ethanol; water at 80℃; for 24h; | 85% |
Conditions | Yield |
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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; |
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
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
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 .