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| CAS No.: | 668-45-1 |
|---|---|
| Name: | 2-Chloro-6-fluorobenzonitrile |
| Article Data: | 18 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H3ClFN |
| Molecular Weight: | 155.559 |
| Synonyms: | 2-Chloro-6-fluorocyanobenzene; |
| EINECS: | 211-571-2 |
| Density: | 1.33 g/cm3 |
| Melting Point: | 55-59 °C(lit.) |
| Boiling Point: | 225.7 °C at 760 mmHg |
| Flash Point: | 90.3 °C |
| Solubility: | Insoluble in water |
| Appearance: | colourless to light beige crystals |
| Hazard Symbols: |
 Xn,  T,  Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3439 6.1/PG 3 |
| PSA: | 23.79000 |
| LogP: | 2.35078 |
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| Conditions | Yield |
|---|---|
| With trifluoromethylsulfonic anhydride; triethylamine; triphenylphosphine In dichloromethane at 0℃; for 0.166667h; | 96% |
| With 1,1,3,3-tetraphenyl-2-oxa-1,3-phoshpinobenzene bis(trifluoromethanesulfonate); triethylamine In dichloromethane at 20℃; for 0.333333h; | 96% |
| Stage #1: N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine With bis(trichloromethyl) carbonate; N,N-dimethyl-formamide In acetonitrile at 20℃; for 0.166667h; Stage #2: With water; sodium hydrogencarbonate In acetonitrile | 94% |
| With [PdCl2{κ2-(P,N)-2-Ph2PC6H4CH=NOH}] In acetonitrile at 100℃; for 24h; Inert atmosphere; Sealed tube; | 91% |
| With C24H33ClF3N3Os In acetonitrile at 80℃; for 1h; Sealed tube; | 82% |
| Conditions | Yield |
|---|---|
| With biphenyl; tetramethylammonium hydrogen difluoride In N,N-dimethyl acetamide at 60℃; for 3h; | 84% |
| With potassium fluoride; tetraphenylphosphonium bromide at 82℃; The ratio of the initial rates of flurine transfer reaction with KF alone and KF-Ph4PBr were measured in CH3CN and sulpholane.; | |
| With potassium fluoride In dimethyl sulfoxide at 82℃; solvent effect of nucleophilie fluorine transfer, var. chloro-nitrobenzene; |
- 6575-07-1
2-chloro-6-nitrobenzonitrile
A
- 668-45-1
2-chloro-6-fluorobenzonitrile
B
- 1897-52-5
2,6 difluorobenzonitrile
| Conditions | Yield |
|---|---|
| With biphenyl; tetramethylammonium fluoride In N,N-dimethyl acetamide at 60℃; for 0.666667h; | A 72% B 5% |
| With tetrabutyl ammonium fluoride In tetrahydrofuran for 1.5h; Ambient temperature; | A 75 % Chromat. B 25 % Chromat. |
- 6575-07-1
2-chloro-6-nitrobenzonitrile
A
- 668-45-1
2-chloro-6-fluorobenzonitrile
B
- 1897-52-5
2,6 difluorobenzonitrile
C
- 89999-90-6
3-chloro-2-cyanophenol
D
- 140675-43-0
2-Fluoro-6-hydroxybenzonitrile
| Conditions | Yield |
|---|---|
| With tetramethylammonium fluoride In dimethyl sulfoxide at 100℃; for 1h; Fluorination; |
- 1194-65-6
2,6-dichloro-benzonitrile
A
- 668-45-1
2-chloro-6-fluorobenzonitrile
B
- 1897-52-5
2,6 difluorobenzonitrile
| Conditions | Yield |
|---|---|
| With potassium fluoride; 1-butyl-3-methylimidazolium tetrafluoroborate In sulfolane at 180℃; for 18h; Product distribution / selectivity; | A 45 %Chromat. B 52 %Chromat. |
| 1-butyl-3-methylimidazolium hexafluorophosphate In sulfolane at 180℃; for 18h; Product distribution / selectivity; | A 79 %Chromat. B 19 %Chromat. |
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide |
- 668-45-1
2-chloro-6-fluorobenzonitrile
- 89999-90-6
3-chloro-2-cyanophenol
| Conditions | Yield |
|---|---|
| With 2-(methylsulfonyl)ethyl alcohol; sodium hydride In tetrahydrofuran at 20℃; for 0.5h; | 100% |
| Stage #1: 2-chloro-6-fluorobenzonitrile With 18-crown-6 ether; potassium tert-butylate In acetonitrile Inert atmosphere; Reflux; Stage #2: With sodium hydroxide In water; acetonitrile for 1h; Stage #3: In water pH=4; Acidic conditions; | 60% |
| With 18-crown-6 ether; potassium acetate In acetonitrile for 24h; Heating; | 2.20 g |
| Conditions | Yield |
|---|---|
| With potassium carbonate In dimethyl sulfoxide at 190℃; for 0.1h; Microwave irradiation; Sealed tube; | 97% |
| With potassium carbonate In dimethyl sulfoxide at 190℃; for 0.1h; Microwave irradiation; Sealed tube; | 97% |
| With potassium fluoride on basic alumina; 18-crown-6 ether In dimethyl sulfoxide at 140℃; for 20h; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-chloro-6-fluorobenzonitrile With lithium chlorozincate; lithium dicyclohexylamide In tetrahydrofuran at 0℃; for 0.0111111h; Flow reactor; Stage #2: 3-methoxy-1-iodobenzene With trifuran-2-yl-phosphane; bis(dibenzylideneacetone)-palladium(0) In tetrahydrofuran at 25℃; for 2h; Negishi Coupling; Flow reactor; | 97% |
| Conditions | Yield |
|---|---|
| With 1-butyl-3-methylimidazolium hydrogen sulfate; water at 60 - 65℃; for 2.5h; Green chemistry; | 95% |
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Specification
The Benzonitrile,2-chloro-6-fluoro- with the CAS number 668-45-1 is also called 2-Chloro-6-fluorocyanobenzene. Both the systematic name and IUPAC name are 2-chloro-6-fluorobenzonitrile. Its molecular formula is C7H3ClFN. The EINECS registry number is 211-571-2. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Benzene nitrile; (3)Chlorine Compounds; (4)Fluorine Compounds; (5)Nitriles; (6)C6 to C7; (7)Cyanides/Nitriles; (8)Nitrogen Compounds.
The properties of the Benzonitrile,2-chloro-6-fluoro- are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 10.14; (6)ACD/BCF (pH 7.4): 10.14; (7)ACD/KOC (pH 5.5): 182.74; (8)ACD/KOC (pH 7.4): 182.74; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 36.26 cm3; (15)Molar Volume: 116.1 cm3; (16)Polarizability: 14.37×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Enthalpy of Vaporization: 46.22 kJ/mol; (19)Vapour Pressure: 0.0852 mmHg at 25°C.
Preparation: This chemical can be prepared by 2-chloro-6-nitrobenzonitrile. This reaction needs reagent potassium fluoride and solvent dimethylsulfoxide at temperature of 82 °C.
Uses: This chemical can react with 2,2,2-trifluoro-ethanol to prepare 2-chloro-6-(2,2,2-trifluoroethoxy)benzonitrile. This reaction needs reagent sodium hydride and solvent dimethylformamide at temperature of 150 °C. The reaction time is 15 hours. The yield is 77%.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(F)cccc1Cl
(2)InChI: InChI=1/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
(3)InChIKey: XPTAYRHLHAFUOS-UHFFFAOYAZ