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| CAS No.: | 4635-59-0 |
|---|---|
| Name: | 4-Chlorobutyryl chloride |
| Article Data: | 61 |
| Molecular Structure: | |
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| Formula: | C4H6Cl2O |
| Molecular Weight: | 140.997 |
| Synonyms: | Butyrylchloride, 4-chloro- (7CI,8CI);4-Chlorobutanoic acid chloride;4-Chlorobutanoylchloride;4-Chlorobutyric acid chloride;4-Chlorobutyroyl chloride;g-Chlorobutyryl chloride;w-Chlorobutanoyl chloride;w-Chlorobutyryl chloride; |
| EINECS: | 225-059-1 |
| Density: | 1.231 g/cm3 |
| Melting Point: | -47 °C |
| Boiling Point: | 174.3 °C at 760 mmHg |
| Flash Point: | 70.2 °C |
| Solubility: | soluble in diethyl ether |
| Appearance: | colorless to light yellow liquid |
| Hazard Symbols: |
 T,  C
|
| Risk Codes: | 22-23-35 |
| Safety: | 26-28-36/37/39-45 |
| Transport Information: | UN 3390 6.1/PG 1 |
| PSA: | 17.07000 |
| LogP: | 1.77080 |
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Specification
The Butanoylchloride, 4-chloro-, with its CAS registry number 4635-59-0, has the IUPAC name of 4-chlorobutanoyl chloride. For being a kind of colorless to light yellow liquid with strong smell and is soluble in diethyl ether. When comes to its usage, it is usually applied as the pharmaceutic intermediate, such as producing haloperidol.
The characteristics of this chemical are as below: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 7.37; (6)ACD/BCF (pH 7.4): 7.37; (7)ACD/KOC (pH 5.5): 145.44; (8)ACD/KOC (pH 7.4): 145.44; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 30.3 cm3; (15)Molar Volume: 114.4 cm3; (16)Polarizability: 12.01×10-24 cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 1.231 g/cm3; (19)Flash Point: 70.2 °C; (20)Enthalpy of Vaporization: 41.07 kJ/mol; (21)Boiling Point: 174.3 °C at 760 mmHg; (22)Vapour Pressure: 1.21 mmHg at 25°C; (23)Exact Mass: 139.97957; (24)MonoIsotopic Mass: 139.97957; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 7; (27)Complexity: 62.7; (28)Covalently-Bonded Unit Count: 1.
Production method of this chemical: dihydro-furan-2-one could react to produce Butanoylchloride, 4-chloro-. This reaction could happen in the presence of the reagent of sulfuric acid and thionyl chloride.
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Use of this chemical: Butanoylchloride, 4-chloro- could react to produce 4-chloro-butyraldehyde. This reaction could happen in the presence of the reagent of pentacoordinated hydrogenosilane 1 and the yield is 82%.
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When you are dealing with this chemical, you should be cautious. For one thing, it is toxic which may at low levels cause damage to health. It will be very dangrous if by inhalation and if swallowed and it may causes severe burns. For another thing, it is corrosive which may destroy living tissue on contact. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Then you should wash immediately with plenty of ... (to be specified by the manufacturer) after contacting with skin.
Additionally, you could obtain the molecular structure by converting the following datas:
(10Canonical SMILES: C(CC(=O)Cl)CCl
(2)InChI: InChI=1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2
(3)InChIKey: CDIIZULDSLKBKV-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | 650mg/m3/4H (650mg/m3) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0570772, |