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CAS No.: | 928-51-8 |
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Name: | 4-Chloro-1-butanol |
Article Data: | 54 |
Molecular Structure: | |
Formula: | C4H9ClO |
Molecular Weight: | 108.568 |
Synonyms: | 1-Chloro-4-butanol;4-Chloro-1-hydroxybutane;4-Chlorobutanol;NSC 10810;Tetramethylene chlorohydrin;w-Chlorobutanol; |
EINECS: | 213-175-5 |
Density: | 1.049 g/cm3 |
Boiling Point: | 178.5 °C at 760 mmHg |
Flash Point: | 77.2 °C |
Appearance: | clear colourless liquid |
Hazard Symbols: | Xi, C, F |
Risk Codes: | 10-22-36/37/38-20/21/22-34 |
Safety: | 23-24/25-36/37/39-26-16 |
Transport Information: | UN 2920 8/PG 2 |
PSA: | 20.23000 |
LogP: | 0.99770 |
1-chloro-4-tetrahydropyranyloxybutane
4-Chloro-1-butanol
Conditions | Yield |
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ammonium cerium(IV) nitrate In alkaline aq. solution; acetonitrile at 70℃; for 2h; pH=8; Decomposition; | 86% |
Conditions | Yield |
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With toluene-4-sulfonic acid In methanol for 4h; Heating; | 85.4% |
Conditions | Yield |
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With hydrogenchloride for 5h; Heating; | 82% |
With hydrogenchloride Heating; | 57% |
With hydrogenchloride | 55% |
Conditions | Yield |
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With pyridine; thionyl chloride at 80℃; for 1h; | 36% |
With hydrogenchloride; bismuth(III) chloride; silica gel at 80℃; | |
With disulfur dichloride anfangs auf dem Wasserbad, danach auf 150grad; | |
With pyridine; thionyl chloride at 55℃; | |
With thionyl chloride In chloroform for 5h; Inert atmosphere; |
Conditions | Yield |
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With aluminium trichloride |
tetrahydrofuran
A
silicic acid tetrakis-(4-chloro-butyl ester)
B
4-Chloro-1-butanol
Conditions | Yield |
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With hydrogenchloride; tetrachlorosilane |
trichloroacetic 4-chlorobutyl ester
4-Chloro-1-butanol
Conditions | Yield |
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With sodium hydroxide |
Conditions | Yield |
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(i) B2H6, THF, H2O, (ii) NaOH, H2O2; Multistep reaction; |
Conditions | Yield |
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(i) bis-(2-methyl-butyl)-borane, THF, H2O, (ii) NaOH, H2O2; Multistep reaction; |
Conditions | Yield |
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(i) SbF5, SO2, (ii) acetone, (iii) Na2CO3, MeOH; Multistep reaction; |
The 4-Chloro-1-butano is an organic compound with the formula C4H9ClO. The IUPAC name of this chemical is 4-chlorobutan-1-ol. With the CAS registry number 928-51-8, it is also named as 1-butanol, 4-chloro-. The product's categories are Omega-Chloroalkanols; Omega-Functional Alkanols, Carboxylic Acids, Amines & Halides. Besides, it is a clear colourless liquid, which should be stored in a closed cool and dry place. It can be used as intermediates in organic synthesis.
Physical properties about 4-Chloro-1-butano are: (1)ACD/LogP: 0.85; (2)ACD/LogD (pH 5.5): 0.85; (3)ACD/LogD (pH 7.4): 0.85; (4)ACD/BCF (pH 5.5): 2.59; (5)ACD/BCF (pH 7.4): 2.59; (6)ACD/KOC (pH 5.5): 68.79; (7)ACD/KOC (pH 7.4): 68.79; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.434; (13)Molar Refractivity: 26.96 cm3; (14)Molar Volume: 103.4 cm3; (15)Polarizability: 10.68×10-24cm3; (16)Surface Tension: 32.2 dyne/cm; (17)Density: 1.049 g/cm3; (18)Flash Point: 77.2 °C; (19)Enthalpy of Vaporization: 48.29 kJ/mol; (20)Boiling Point: 178.5 °C at 760 mmHg; (21)Vapour Pressure: 0.296 mmHg at 25°C.
Preparation: this chemical can be prepared by tetrahydrofuran. This reaction will need reagent HCl. The yield is about 55%.
Uses of 4-Chloro-1-butano: it can be used to produce formic acid-(4-chloro-butyl ester). This reaction is a kind of Bromination. It will need reagent benzene.
When you are using this chemical, please be cautious about it as the following:
It is flammable and harmful by inhalation, in contact with skin and if swallowed. Keep away from sources of ignition - No smoking. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin and can cause burns. When you are using it, wear suitable gloves and eye/face protection, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCCCCO
(2)InChI: InChI=1/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
(3)InChIKey: HXHGULXINZUGJX-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
(5)Std. InChIKey: HXHGULXINZUGJX-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | > 100mg/kg (100mg/kg) | Journal of Organic Chemistry. Vol. 21, Pg. 739, 1956. | |
mouse | LD50 | oral | 990mg/kg (990mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH LIVER: OTHER CHANGES | Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 26, Pg. 17, 1980. |