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Name |
4-Bromo-1-butanol |
EINECS | 251-355-5 |
CAS No. | 33036-62-3 | Density | 1.454 g/cm3 |
PSA | 20.23000 | LogP | 1.15380 |
Solubility | insoluble | Melting Point |
N/A |
Formula | C4H9BrO | Boiling Point | 190.9 °C at 760 mmHg |
Molecular Weight | 153.019 | Flash Point | 92.1 °C |
Transport Information | UN 1987 3/PG 2 | Appearance | Clear colorless to brown liquid |
Safety | 26-37/39-16 | Risk Codes | 11-36/37/38-22 |
Molecular Structure | Hazard Symbols | F,Xn,Xi | |
Synonyms |
1-Bromo-4-butanol;1-Bromo-4-hydroxybutane;4-Bromobutan-1-ol;4-Bromobutanol;Tetramethylene bromohydrin; |
Article Data | 76 |
tetrahydrofuran
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% |
bromobutyric acid
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% |
4-Bromobutyl acetate
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; |
tetrahydrofuran
methyl p-propanoylbenzoate
A
4-Bromo-1-butanol
B
methyl 4-(2-bromopropanoyl)benzoate
Conditions | Yield |
---|---|
With 2-pyrrolidinon In tetrahydrofuran at 50℃; for 3h; | A 4% B 91% |
4-Bromo-butyric acid 6-nitro-benzotriazol-1-yl ester
4-Bromo-1-butanol
Conditions | Yield |
---|---|
With sodium tetrahydroborate In ethanol at 0 - 5℃; for 1.5h; | 82% |
Butane-1,4-diol
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% |
methanol
bromobutyric acid
A
4-Methoxy-1-bromobutane
B
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% |
tetrahydrofuran
n-octyl acetate
carbon monoxide
A
1,4-dibromo-butane
B
4-Bromo-1-butanol
D
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% |
bromobutyric acid
isopropyl alcohol
A
4-Bromo-1-butanol
B
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% |
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