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5-Chloroindole-3-carboxaldehyde

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Name

5-Chloroindole-3-carboxaldehyde

EINECS -0
CAS No. 827-01-0 Density 1.431 g/cm3
PSA 32.86000 LogP 2.63380
Solubility N/A Melting Point 209-210 ºC
Formula C9H6ClNO Boiling Point 373.4 ºC at 760 mmHg
Molecular Weight 179.606 Flash Point 179.6 ºC
Transport Information N/A Appearance N/A
Safety 26-36-36/37/39-22 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 827-01-0 (5-Chloroindole-3-carboxaldehyde) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

Indole-3-carboxaldehyde,5-chloro- (6CI,7CI,8CI);5-Chloro-1H-indole-3-carboxaldehyde;5-Chloro-3-formylindole;

Article Data 51

5-Chloroindole-3-carboxaldehyde 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%. 

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

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