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| CAS No.: | 33036-62-3 |
|---|---|
| Name: | 4-Bromo-1-butanol |
| Article Data: | 76 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H9BrO |
| Molecular Weight: | 153.019 |
| Synonyms: | 1-Bromo-4-butanol;1-Bromo-4-hydroxybutane;4-Bromobutan-1-ol;4-Bromobutanol;Tetramethylene bromohydrin; |
| EINECS: | 251-355-5 |
| Density: | 1.454 g/cm3 |
| Boiling Point: | 190.9 °C at 760 mmHg |
| Flash Point: | 92.1 °C |
| Solubility: | insoluble |
| Appearance: | Clear colorless to brown liquid |
| Hazard Symbols: |
 F, Xn, Xi
|
| Risk Codes: | 11-36/37/38-22 |
| Safety: | 26-37/39-16 |
| Transport Information: | UN 1987 3/PG 2 |
| PSA: | 20.23000 |
| LogP: | 1.15380 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 109-99-9
tetrahydrofuran
- 33036-62-3
4-Bromo-1-butanol
| Conditions | Yield |
|---|---|
| With dimethylboron bromide; triethylamine In dichloromethane at 0℃; for 2h; | 100% |
| With sulfuric acid; hydrogen bromide | 90% |
| With tetrabutylammomium bromide; hydrogen bromide In water for 0.0833333h; Microwave irradiation; | 81% |
- 2623-87-2
bromobutyric acid
- 33036-62-3
4-Bromo-1-butanol
| Conditions | Yield |
|---|---|
| Stage #1: bromobutyric acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 0.5h; Stage #2: With sodium tetrahydroborate; water In tetrahydrofuran at 0℃; for 0.5h; | 99% |
| Stage #1: bromobutyric acid With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In ethyl acetate at 0℃; for 0.166667h; Stage #2: With sodium tetrahydroborate In water; ethyl acetate at 0℃; for 0.366667h; | 92% |
| With dimethylsulfide borane complex | 86% |
- 4753-59-7
4-Bromobutyl acetate
- 33036-62-3
4-Bromo-1-butanol
| Conditions | Yield |
|---|---|
| With sulfuric acid In ethanol for 1h; Heating; | 96% |
| With Amberlite IR-120 (H+ form) In methanol at 22℃; for 16h; | |
| With sulfuric acid In methanol for 40h; Ambient temperature; | |
| With sulfuric acid In methanol for 48h; Yield given; | |
| With methanol; sulfuric acid for 1h; Heating; |
- 109-99-9
tetrahydrofuran
- 17745-40-3
methyl p-propanoylbenzoate
A
- 33036-62-3
4-Bromo-1-butanol
B
- 58764-22-0
methyl 4-(2-bromopropanoyl)benzoate
| Conditions | Yield |
|---|---|
| With 2-pyrrolidinon In tetrahydrofuran at 50℃; for 3h; | A 4% B 91% |
- 121335-12-4
4-Bromo-butyric acid 6-nitro-benzotriazol-1-yl ester
- 33036-62-3
4-Bromo-1-butanol
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In ethanol at 0 - 5℃; for 1.5h; | 82% |
- 110-63-4
Butane-1,4-diol
- 33036-62-3
4-Bromo-1-butanol
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; hydrogen bromide In water for 0.0833333h; Microwave irradiation; | 77.4% |
| With hydrogen bromide In water; benzene Reflux; Dean-Stark apparatus; | 68% |
| With hydrogen bromide In water; benzene for 12h; Reflux; | 68% |
- 67-56-1
methanol
- 2623-87-2
bromobutyric acid
A
- 4457-67-4
4-Methoxy-1-bromobutane
B
- 33036-62-3
4-Bromo-1-butanol
| Conditions | Yield |
|---|---|
| Stage #1: bromobutyric acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 0.5h; Stage #2: methanol With sodium tetrahydroborate In tetrahydrofuran at 0℃; for 0.5h; | A 22% B 75% |
- 109-99-9
tetrahydrofuran
- 112-14-1
n-octyl acetate
- 201230-82-2
carbon monoxide
A
- 110-52-1
1,4-dibromo-butane
B
- 33036-62-3
4-Bromo-1-butanol
D
- 1352810-79-7
C15H27BrO4
| Conditions | Yield |
|---|---|
| Stage #1: n-octyl acetate; carbon monoxide With 2AlBr3*CBr4 In dibromomethane at -20 - 20℃; under 750.075 Torr; for 3h; Stage #2: tetrahydrofuran In dibromomethane at -20 - 0℃; for 20h; regioselective reaction; | A n/a B n/a C n/a D 72% |
| Conditions | Yield |
|---|---|
| With sodium bis(2-methoxyethoxy)aluminium dihydride In toluene; Petroleum ether 1.) 10-20 deg C, 2.) room temperature, 10 min; | A 60% B 16% |
- 2623-87-2
bromobutyric acid
- 67-63-0
isopropyl alcohol
A
- 33036-62-3
4-Bromo-1-butanol
B
- 51748-44-8
1-bromo-4-isopropoxybutane
| Conditions | Yield |
|---|---|
| Stage #1: bromobutyric acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 0.5h; Stage #2: isopropyl alcohol With sodium tetrahydroborate In tetrahydrofuran at 0℃; for 0.5h; | A 50% B 25% |
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Specification
The 4-Bromo-1-butanol, with the cas registry number 33036-62-3 and EINECS registry number 251-355-5, has the systematic name of 4-bromobutan-1-ol. It belongs to the following product categories: omega-Bromoalkanols; omega-Functional Alkanols, Carboxylic Acids, Amines & Halides. And the molecular formula of the chemical is C4H9BrO.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.81; (5)ACD/BCF (pH 5.5): 2.43; (6)ACD/BCF (pH 7.4): 2.43; (7)ACD/KOC (pH 5.5): 65.75; (8)ACD/KOC (pH 7.4): 65.75; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 29.84 cm3; (15)Molar Volume: 105.2 cm3; (16)Polarizability: 11.83×10-24cm3; (17)Surface Tension: 37.3 dyne/cm; (18)Density: 1.453 g/cm3; (19)Flash Point: 92.1 °C; (20)Enthalpy of Vaporization: 49.71 kJ/mol; (21)Boiling Point: 190.9 °C at 760 mmHg; (22)Vapour Pressure: 0.142 mmHg at 25°C.
Preparation of 4-Bromo-1-butanol: This chemical can be prepared by butane-1,4-diol. The reaction will need reagent 48% hydrobromic acid, and the menstruum benzene. The reaction time is 24 hours with heating, and the yield is about 65%.
Uses of 4-Bromo-1-butanol: It can react with 3,4-dihydro-2H-pyran to produce 2-(4-bromo-butoxy)-tetrahydro-pyran. This reaction will need reagent Amberlyst 15, and the menstruum hexane. The reaction time is 3 hours with temperature of 25°C.
When you are using this chemical, please be cautious about it as the following: Firstly, it is highly flammable. Secondly, it is harmful if swallowed. And what's more, it irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Keep away from sources of ignition; Wear suitable protective gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCCCCO
(2)InChI: InChI=1/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2
(3)InChIKey: SIJLYRDVTMMSIP-UHFFFAOYAK