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| CAS No.: | 827-01-0 |
|---|---|
| Name: | 5-Chloroindole-3-carboxaldehyde |
| Molecular Structure: | |
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|
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| Formula: | C9H6ClNO |
| Molecular Weight: | 179.606 |
| Synonyms: | Indole-3-carboxaldehyde,5-chloro- (6CI,7CI,8CI);5-Chloro-1H-indole-3-carboxaldehyde;5-Chloro-3-formylindole; |
| EINECS: | -0 |
| Density: | 1.431 g/cm3 |
| Melting Point: | 209-210 ºC |
| Boiling Point: | 373.4 ºC at 760 mmHg |
| Flash Point: | 179.6 ºC |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36-36/37/39-22 |
| PSA: | 32.86000 |
| LogP: | 2.63380 |
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Specification
The IUPAC name of this chemical is 5-chloro-1H-indole-3-carbaldehyde. With the CAS registry number 827-01-0, it is also named as 1H-indole-3-carboxaldehyde, 5-chloro-. The product's categories are Indoles and Derivatives; Indole; Halogenated Heterocycles; Heterocyclic Building Blocks; Indoles Building Blocks. It is stable at normal temperature and pressure, but sensitive to air. Additioanlly, this chemcial should be sealed in the container and stored in the cool and dry place.
The other characteristics of 5-Chloroindole-3-carboxaldehyde can be summarized as: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.32; (6)ACD/BCF (pH 7.4): 44.32; (7)ACD/KOC (pH 5.5): 525.09; (8)ACD/KOC (pH 7.4): 525.09; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.731; (13)Molar Refractivity: 50.17 cm3; (14)Molar Volume: 125.4 cm3; (15)Polarizability: 19.89×10-24 cm3; (16)Surface Tension: 61.6 dyne/cm; (17)Enthalpy of Vaporization: 62.07 kJ/mol; (18)Vapour Pressure: 8.99E-06 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 3; (21)Exact Mass: 179.013792; (22)MonoIsotopic Mass: 179.013792; (23)Topological Polar Surface Area: 32.9; (24)Heavy Atom Count: 12; (25)Complexity: 185.
Uses of 5-Chloroindole-3-carboxaldehyde: It can react with indan-1,3-dione to get 2-(5-chloro-1H-indol-3-ylmethylene)-indan-1,3-dione. This reaction needs reagent pyridine and solvent ethanol by heating. The reaction time is 6 hours. The yield is 70%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc2c(cc1)ncc2C=O
2. InChI:InChI=1/C9H6ClNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
3. InChIKey:YXEXOIGXNYITQH-UHFFFAOYAN