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| CAS No.: | 2719-27-9 |
|---|---|
| Name: | Cyclohexanecarboxylic acid chloride |
| Molecular Structure: | |
|
|
|
| Formula: | C7H11ClO |
| Molecular Weight: | 146.617 |
| Synonyms: | (Chlorocarbonyl)cyclohexane;Cyclohexanecarbonylchloride;Cyclohexanoic acid chloride;Cyclohexanoylchloride;Cyclohexylcarbonyl chloride;Hexahydrobenzoyl chloride;NSC 85181; |
| EINECS: | 220-322-7 |
| Density: | 1.105 g/cm3 |
| Melting Point: | 29oC |
| Boiling Point: | 180 °C at 760 mmHg |
| Flash Point: | 81.3 °C |
| Solubility: | Hydrolyses in water |
| Appearance: | clear colourless to straw coloured liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-37-22 |
| Safety: | 26-28-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 17.07000 |
| LogP: | 2.33210 |
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| Conditions | Yield |
|---|---|
| With thionyl chloride In dodecane; benzene at 20℃; for 1h; Heating / reflux; | 99% |
| With thionyl chloride In dodecane; hexane; benzene at 20℃; for 1h; Heating / reflux; | 99% |
| With phosphorus trichloride In dodecane; benzene at 20℃; for 1h; Heating / reflux; | 99% |
- 17566-51-7
N,N-dimethylcyclohexanecarboxamide
- 2719-27-9
cyclohexanylcarbonyl chloride
| Conditions | Yield |
|---|---|
| With iodine; N,N-dimethyl-formamide; phosphorus trichloride In 1,2-dichloro-ethane at 100℃; for 12h; Schlenk technique; Sealed tube; | 96% |
| Conditions | Yield |
|---|---|
| With thionyl chloride | 81% |
| Conditions | Yield |
|---|---|
| With iodine; phosphorus trichloride at 160℃; for 48h; Schlenk technique; Sealed tube; | 41% |
| Conditions | Yield |
|---|---|
| at -20℃; Irradiation.UV-Licht; | |
| UV-Licht; | |
| Irradiation; | |
| Irradiation; | |
| at -20℃; Irradiation.UV-Licht; |
- 75-44-5
phosgene
- 110-82-7
cyclohexane
A
- 542-18-7
cyclohexyl chloride
B
- 2719-27-9
cyclohexanylcarbonyl chloride
| Conditions | Yield |
|---|---|
| UV-Licht initiierte Reaktion; |
| Conditions | Yield |
|---|---|
| at 20℃; Irradiation.UV-Licht; | |
| With dibenzoyl peroxide at 180 - 181℃; | |
| at 180 - 181℃; Irradiation.Gluehlampenlicht; |
- 79-37-8
oxalyl dichloride
- 110-82-7
cyclohexane
- 94-36-0
dibenzoyl peroxide
- 2719-27-9
cyclohexanylcarbonyl chloride
| Conditions | Yield |
|---|---|
| bei Siedetemperatur im Dunkeln; | |
| Mechanism; bei Siedetemperatur im Dunkeln; |
- 110-82-7
cyclohexane
- 201230-82-2
carbon monoxide
A
- 542-18-7
cyclohexyl chloride
B
- 2719-27-9
cyclohexanylcarbonyl chloride
| Conditions | Yield |
|---|---|
| With tetrachloromethane; benzophenone at 50℃; under 62057.8 Torr; Rate constant; Mechanism; Irradiation; |
- 119520-52-4
N-(pyridin-3-yl)cyclohexanecarboxamide
- 2719-27-9
cyclohexanylcarbonyl chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1.) hexamethyldisilazane, 1.6 M n-BuLi, 2.) CS2, 3.) PhSeO2H / 1.) THF, hexane, -20 deg C, 30 min, 2.) THF, rt, 3.) THF, rt, 5 h 2: oxalyl chloride, DMF / benzene / Ambient temperature View Scheme |
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Specification
The CAS register number of Cyclohexanecarboxylic acid chloride is 2719-27-9. It also can be called as Hexahydrobenzoyl chloride and the IUPAC name about this chemical is cyclohexanecarbonyl chloride. The molecular formula about this chemical is C7H11ClO and the molecular weight is 146.62. It belongs to the following product categories which include Pharmaceutical Intermediates; Acidhalide; Halogen compounds; Acid Chlorides and so on. This chemical can be used as raw materials of organic synthesis and intermediates of pharmaceutical and pesticide, it can be also used as intermediates of Praziquantel.
Physical properties about Cyclohexanecarboxylic acid chloride are: (1)ACD/LogP: 2.52; (2)ACD/LogD (pH 5.5): 2.52; (3)ACD/LogD (pH 7.4): 2.52; (4)ACD/BCF (pH 5.5): 48.17; (5)ACD/BCF (pH 7.4): 48.17; (6)ACD/KOC (pH 5.5): 557.38; (7)ACD/KOC (pH 7.4): 557.38; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07Å2; (11)Index of Refraction: 1.471; (12)Molar Refractivity: 37.09 cm3; (13)Molar Volume: 132.5 cm3; (14)Polarizability: 14.7x10-24cm3; (15)Surface Tension: 35.1 dyne/cm; (16)Enthalpy of Vaporization: 41.63 kJ/mol; (17)Boiling Point: 180 °C at 760 mmHg; (18)Vapour Pressure: 0.915 mmHg at 25°C.
Preparation: this chemical can be prepared by cyclohexanecarboxylic acid. This reaction will need reagent SO2Cl.
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Uses of Cyclohexanecarboxylic acid chloride: it can be used to produce 1-cyclohexyl-2-diazo-ethanone with diazomethane. The yield is about 68%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it is irritating to respiratory system, it also can cause burns. When you are using it, wear suitable protective clothing, gloves and eye/face protection. After contact with skin, wash immediately with plenty of soap-suds. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice and in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)C1CCCCC1
(2)InChI: InChI=1/C7H11ClO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2
(3)InChIKey: RVOJTCZRIKWHDX-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H11ClO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2
(5)Std. InChIKey: RVOJTCZRIKWHDX-UHFFFAOYSA-N