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| CAS No.: | 60702-69-4 |
|---|---|
| Name: | 2-Chloro-4-fluorobenzonitrile |
| Molecular Structure: | |
|
|
|
| Formula: | C7H3ClFN |
| Molecular Weight: | 155.559 |
| Synonyms: | Benzonitrile, 2-chloro-4-fluoro-; |
| EINECS: | 262-384-8 |
| Density: | 1.33 g/cm3 |
| Melting Point: | 64-66 °C(lit.) |
| Boiling Point: | 233.4 °C at 760 mmHg |
| Flash Point: | 95 °C |
| Appearance: | semi-transparent crystalline chunks |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36-36/37/39 |
| Transport Information: | UN 3439 |
| PSA: | 23.79000 |
| LogP: | 2.35078 |
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- 28163-00-0
4-nitro-2-chlorobenzonitrile
- 60702-69-4
2-chloro-4-fluorobenzonitrile
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In dimethyl sulfoxide at 25℃; for 0.166667h; Inert atmosphere; Microwave irradiation; Anhydrous conditions; | 95% |
- 28163-00-0
4-nitro-2-chlorobenzonitrile
A
- 3939-09-1
2,4-difluorobenzonitrile
B
- 60702-69-4
2-chloro-4-fluorobenzonitrile
| Conditions | Yield |
|---|---|
| With potassium fluoride; tetraphenylphosphonium bromide In dimethyl sulfoxide at 130℃; for 1h; | A 10 % Chromat. B 90 % Chromat. |
| Conditions | Yield |
|---|---|
| Stage #1: 3-chlorofluorobenzene With bromine; iron at 30℃; for 1h; Stage #2: zinc cyanide With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 120℃; for 2h; |
- 84194-36-5
2-chloro-4-fluorobenzaldehyde
- 60702-69-4
2-chloro-4-fluorobenzonitrile
| Conditions | Yield |
|---|---|
| With formic acid; hydroxylamine hydrochloride; sodium acetate In water at 80℃; |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In N,N-dimethyl-formamide at 40℃; for 3h; Sealed tube; Green chemistry; |
| Conditions | Yield |
|---|---|
| With caesium carbonate In dimethyl sulfoxide at 90℃; | 100% |
- 150-30-1
Phenylalanine
- 60702-69-4
2-chloro-4-fluorobenzonitrile
- 1114547-56-6
N-(3-chloro-4-cyanophenyl)phenylalanine
| Conditions | Yield |
|---|---|
| With caesium carbonate In dimethyl sulfoxide at 90℃; | 100% |
- 51-65-0
4-Fluorophenylalanine
- 60702-69-4
2-chloro-4-fluorobenzonitrile
- 1114547-60-2
N-(3-chloro-4-cyanophenyl)-4-fluorophenylalanine
| Conditions | Yield |
|---|---|
| With caesium carbonate In dimethyl sulfoxide at 90℃; | 100% |
- 102735-53-5
(2S)-2-amino-3-cyclopropylpropanoic acid
- 60702-69-4
2-chloro-4-fluorobenzonitrile
| Conditions | Yield |
|---|---|
| With caesium carbonate In dimethyl sulfoxide at 90℃; | 100% |
| Conditions | Yield |
|---|---|
| With caesium carbonate In dimethyl sulfoxide at 90℃; | 100% |
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Specification
The IUPAC name of this chemical is 2-chloro-4-fluorobenzonitrile. With the CAS registry number 60702-69-4, it is also named as Benzonitrile, 2-chloro-4-fluoro-. The product's categories are Aromatic Nitriles; Benzene Series; Nitrile; Chlorine Compounds; Fluorine Compounds; Nitriles; C6 to C7; Cyanides / Nitriles; Nitrogen Compounds. It is semi-transparent crystalline chunks which should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 14.14; (6)ACD/BCF (pH 7.4): 14.14; (7)ACD/KOC (pH 5.5): 231.84; (8)ACD/KOC (pH 7.4): 231.84; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 36.26 cm3; (14)Molar Volume: 116.1 cm3; (15)Polarizability: 14.37×10-24 cm3; (16)Surface Tension: 43 dyne/cm; (17)Enthalpy of Vaporization: 47.01 kJ/mol; (18)Vapour Pressure: 0.056 mmHg at 25°C; (19)Exact Mass: 154.993805; (20)MonoIsotopic Mass: 154.993805; (21)Topological Polar Surface Area: 23.8; (22)Heavy Atom Count: 10; (23)Complexity: 162.
Uses of 2-Chloro-4-fluorobenzonitrile: It is used as intermediate of pharmaceuticals, pesticides and liquid crystal materials. And it also can react with ethane-1,2-diamine to get 2-(2-chloro-4-fluoro-phenyl)-4,5-dihydro-1H-imidazole. This reaction needs reagent P2S5 by heating. The yield is 40%.
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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. 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:N#Cc1ccc(F)cc1Cl
2. InChI:InChI=1/C7H3ClFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
3. InChIKey:PGKPNNMOFHNZJX-UHFFFAOYAT