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| CAS No.: | 876-72-2 |
|---|---|
| Name: | 4-Chloroindole-3-carbaldehyde |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C9H6ClNO |
| Molecular Weight: | 179.60 |
| Synonyms: | Indole-3-carboxaldehyde,4-chloro- (7CI,8CI);4-Chloro-1H-indole-3-carboxaldehyde;4-Chloro-3-indolecarbaldehyde;4-Chloro-3-indolecarboxaldehyde; |
| Density: | 1.431 g/cm3 |
| Melting Point: | 164 °C |
| Boiling Point: | 373.4 °C at 760 mmHg |
| Flash Point: | 179.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 32.86000 |
| LogP: | 2.63380 |
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Specification
The 1H-Indole-3-carboxaldehyde,4-chloro- is an organic compound with the formula C9H6ClNO. The IUPAC name of this chemical is 4-chloro-1H-indole-3-carbaldehyde. With the CAS registry number 876-72-2, it is also named as 4-Chloroindole-3-carbaldehyde. The product's category is Indole.
The other characteristics of 1H-Indole-3-carboxaldehyde,4-chloro- can be summarized as: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 31.78; (6)ACD/BCF (pH 7.4): 31.78; (7)ACD/KOC (pH 5.5): 413.88; (8)ACD/KOC (pH 7.4): 413.88; (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.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc2cccc1ncc(C=O)c12
2. InChI:InChI=1/C9H6ClNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H
3. InChIKey:MSYJFNQAVTYKOP-UHFFFAOYAL
4. Std. InChI:InChI=1S/C9H6ClNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H
5. Std. InChIKey:MSYJFNQAVTYKOP-UHFFFAOYSA-N