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| CAS No.: | 628-20-6 |
|---|---|
| Name: | 4-Chlorobutyronitrile |
| Article Data: | 29 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H6ClN |
| Molecular Weight: | 103.551 |
| Synonyms: | Butyronitrile,4-chloro- (6CI,7CI,8CI);4-Chlorobutanenitrile;NSC8410;g-Chlorobutyronitrile;4-Chlorobutyronitrile; |
| EINECS: | 211-031-6 |
| Density: | 1.042 g/cm3 |
| Melting Point: | -44oC |
| Boiling Point: | 191 °C at 760 mmHg |
| Flash Point: | 85 °C |
| Solubility: | Immiscible with water |
| Appearance: | Colorless transparent liquid |
| Hazard Symbols: |
 T, Xi
|
| Risk Codes: | 25-36/37/38 |
| Safety: | 45-7-36/37/39 |
| Transport Information: | UN 3276 |
| PSA: | 23.79000 |
| LogP: | 1.52898 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 628-20-6
4-Chlorobutyronitrile
| Conditions | Yield |
|---|---|
| With aluminum oxide; calcium hydroxide; 2-hydroxynitrobenzene In cyclohexane at 77 - 97℃; for 5.5h; Temperature; Reflux; | 92% |
| Conditions | Yield |
|---|---|
| With formaldehyd; formic acid; acetonitrile for 12h; Heating; | 87% |
- 628-20-6
4-Chlorobutyronitrile
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; potassium acetate; 9-(2-mesityl)-10-methylacridinium perchlorate In acetonitrile at 20℃; for 1h; Irradiation; Sealed tube; Inert atmosphere; | 59% |
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid; trifluoroacetic anhydride; sodium nitrite at 20℃; nitrosative cleavage; | 57% |
| Conditions | Yield |
|---|---|
| With chlorine Irradiation.mit UV-Licht; | |
| With sodium persulfate; copper dichloride In water at 85 - 90℃; for 10h; Yield given. Yields of byproduct given; | |
| With N-chloropiperidine; 2,2'-azobis(isobutyronitrile) In trifluoroacetic acid at 30℃; Product distribution; Rate constant; Irradiation; relative rate constants, position selectivity, substrate selectivity; |
| Conditions | Yield |
|---|---|
| With thionyl chloride; benzene | |
| With trichlorophosphate; benzene | |
| With phosphorus trichloride |
- 64-17-5
ethanol
- 143-33-9
sodium cyanide
- 109-70-6
1,3-chlorobromopropane
A
- 628-20-6
4-Chlorobutyronitrile
B
- 5332-06-9
4-bromobutanenitrile
- 64-17-5
ethanol
- 151-50-8
potassium cyanide
- 109-70-6
1,3-chlorobromopropane
A
- 628-20-6
4-Chlorobutyronitrile
B
- 544-13-8
Glutaronitrile
- 143-33-9
sodium cyanide
- 109-70-6
1,3-chlorobromopropane
A
- 628-20-6
4-Chlorobutyronitrile
B
- 544-13-8
Glutaronitrile
| Conditions | Yield |
|---|---|
| With methanol |
| Conditions | Yield |
|---|---|
| With ethanol | |
| With ethanol; water Alkohol abdestillieren,Wasser zum Rueckstand geben,abgeschiedene Oelschicht abheben und fraktionieren; |
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Consensus Reports
Specification
1.Introduction of 4-Chlorobutyronitrile
The 4-Chlorobutanenitrile, with the CAS registry number 628-20-6, is also known as 1-Chloro-3-cyanopropane. It belongs to the product categories of Halogen compounds; Miscellaneous; Aliphatics; C1 to C5; Cyanides/Nitriles; Nitrogen Compounds. It should be stored in shady and cool warehouse and mainly used as Intermediate for Buflomedil.
2.Physical properties of 4-Chlorobutanenitrile
(1)ACD/LogP: 0.56; (2)ACD/LogD (pH 5.5): 0.56; (3)ACD/LogD (pH 7.4): 0.56; (4)ACD/BCF (pH 5.5): 1.57; (5)ACD/BCF (pH 7.4): 1.57; (6)ACD/KOC (pH 5.5): 48.04; (7)ACD/KOC (pH 7.4): 48.04; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.423; (11)Molar Refractivity: 25.34 cm3; (12)Molar Volume: 99.3 cm3; (13)Surface Tension: 32.9 dyne/cm; (14)Density: 1.042 g/cm3; (15)Flash Point: 85 °C; (16)Enthalpy of Vaporization: 42.72 kJ/mol; (17)Boiling Point: 191 °C at 760 mmHg; (18)Vapour Pressure: 0.525 mmHg at 25°C.
3.Structure descriptors of 4-Chlorobutyronitrile
(1)Canonical SMILES: C(CC#N)CCl
(2)InChI: InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2
(3)InChIKey: ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
4. Preparation of 4-Chlorobutyronitrile
The 4-Chlorobutyronitrile can be prepared by 1-chloro-3-bromopropane and potassium cyanide.
BrCH2CH2CH2Cl+KCN→ClCH2CH2CH2CN+KBr
5. Uses of 4-Chlorobutanenitrile
The 4-Chlorobutyronitrile can be used to produce 4-chloro-butyric acid at temperature of 240 °C. This reaction will need reagent CuSO4•H2O with reaction time of 1 hour. The yield is about 65%.
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6.Safety information of 4-Chlorobutyronitrile
This chemical that at low levels can cause damage to health. It may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
7.The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 53380ug/kg (53.38mg/kg) | Archives of Toxicology. Vol. 55, Pg. 47, 1984. |