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Cas Database |
| Name |
6-Chloroisoquinoline |
EINECS | -0 |
| CAS No. | 62882-02-4 | Density | 1.27 g/cm3 |
| PSA | 12.89000 | LogP | 2.88820 |
| Solubility | N/A | Melting Point |
39-40 °C |
| Formula | C9H6ClN | Boiling Point | 289.5 °C at 760 mmHg |
| Molecular Weight | 163.606 | Flash Point | 156.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
isoquinoline, 6-chloro-;MFCD09991646; |
Article Data | 7 |
6-Chloroisoquinoline Synthetic route
- 3970-52-3
6-chloro-1H-indene
- 62882-02-4
6-chloroisoquinoline
| Conditions | Yield |
|---|---|
| Stage #1: 6-chloro-1H-indene With ozone In methanol; dichloromethane at -78℃; ozonolysis; Stage #2: With dimethylsulfide; sodium hydrogencarbonate In methanol; dichloromethane for 6h; Reduction; Stage #3: With ammonium hydroxide In methanol; dichloromethane for 15h; Cyclization; Further stages.; | 64% |
| Multi-step reaction with 2 steps 1.1: ozone; oxygen / methanol; dichloromethane / 0.5 h / -78 - -65 °C / Inert atmosphere 1.2: 16 h / 20 °C / Inert atmosphere 2.1: ammonium hydroxide / dichloromethane; methanol / 24 h / 20 °C View Scheme |
- 267877-39-4
2-acetyl-3-(4-chlorophenyl)isoxazol-5(2H)-one
A
- 623-03-0
4-Cyanochlorobenzene
B
- 62882-02-4
6-chloroisoquinoline
C
- 79965-68-7
4-(4-chlorophenyl)-2-methyloxazole
D
- 140-53-4
p-chlorobenzyl cyanide
| Conditions | Yield |
|---|---|
| at 750℃; Rearrangement; Further byproducts given; | A 22% B 8% C 10% D 17% |
- 101263-60-9
(4-chloro-benzylidenamino)-acetaldehyde diethylacetal
- 62882-02-4
6-chloroisoquinoline
| Conditions | Yield |
|---|---|
| With sulfuric acid; phosphorus pentoxide at 150℃; |
- 54879-73-1
[1-(4-Chloro-phenyl)-meth-(Z)-ylidene]-(2,2-dimethoxy-ethyl)-amine
- 62882-02-4
6-chloroisoquinoline
| Conditions | Yield |
|---|---|
| With sulfuric acid at 140 - 150℃; for 0.5h; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 100 percent / benzene / Heating 2: concd. H2SO4 / 0.5 h / 140 - 150 °C View Scheme |
- 104-88-1
4-chlorobenzaldehyde
- 62882-02-4
6-chloroisoquinoline
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: concentrated sulfuric acid; phosphorus (V)-oxide / 150 °C View Scheme |
- 33781-38-3, 147592-14-1
5-chloro-2,3-dihydro-1H-inden-1-ol
- 62882-02-4
6-chloroisoquinoline
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: toluene-4-sulfonic acid / toluene / 1.5 h / 120 °C / Dean-Stark 2.1: ozone; oxygen / methanol; dichloromethane / 0.5 h / -78 - -65 °C / Inert atmosphere 2.2: 16 h / 20 °C / Inert atmosphere 3.1: ammonium hydroxide / dichloromethane; methanol / 24 h / 20 °C View Scheme |
- 62882-02-4
6-chloroisoquinoline
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In methanol; dichloromethane at 20℃; for 24h; | 2.74 g |
- 42348-86-7
5-chloro-1-indanone
- 62882-02-4
6-chloroisoquinoline
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium tetrahydroborate / methanol / 1.5 h / 20 °C / Inert atmosphere 2.1: toluene-4-sulfonic acid / toluene / 1.5 h / 120 °C / Dean-Stark 3.1: ozone; oxygen / methanol; dichloromethane / 0.5 h / -78 - -65 °C / Inert atmosphere 3.2: 16 h / 20 °C / Inert atmosphere 4.1: ammonium hydroxide / dichloromethane; methanol / 24 h / 20 °C View Scheme |
- 62882-02-4
6-chloroisoquinoline
- 611-19-8
1-chloro-2-(chloromethyl)benzene
| Conditions | Yield |
|---|---|
| In acetonitrile at 20℃; | 97% |
6-Chloroisoquinoline Specification
The 6-Chloroisoquinoline, with the CAS registry number 62882-02-4, is also called isoquinoline, 6-chloro-. It belongs to the product category of isoquinoline. And the molecular formula of the chemical is C9H6ClN.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.55; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 12.89 Å2; (9)Index of Refraction: 1.652; (10)Molar Refractivity: 47.08 cm3; (11)Molar Volume: 128.7 cm3; (12)Polarizability: 18.66×10-24cm3; (13)Surface Tension: 49.3 dyne/cm; (14)Density: 1.27 g/cm3; (15)Flash Point: 156.4 °C; (16)Enthalpy of Vaporization: 50.76 kJ/mol; (17)Boiling Point: 289.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00382 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc2cnccc2c1
(2)InChI: InChI=1/C9H6ClN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
(3)InChIKey: NCJNOOHAQSFEJN-UHFFFAOYAS
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