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| CAS No.: | 590-92-1 |
|---|---|
| Name: | Propanoicacid, 3-bromo- |
| Article Data: | 48 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H5BrO2 |
| Molecular Weight: | 152.975 |
| Synonyms: | Propionicacid, 3-bromo- (6CI,7CI,8CI);Propionic acid, b-bromo- (2CI);2-Carboxyethyl bromide;3-Bromopropanoic acid;3-Bromopropionic acid;NSC 2638;beta-Bromopropanoicacid; |
| EINECS: | 209-694-1 |
| Density: | 1.781 g/cm3 |
| Melting Point: | 57-63 °C |
| Boiling Point: | 239.5 °C at 760 mmHg |
| Flash Point: | 98.7 °C |
| Solubility: | 0.1 g/mL in water |
| Appearance: | white to pale yellow or orange crystal |
| Hazard Symbols: |
 F, C
|
| Risk Codes: | 11-34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 |
| PSA: | 37.30000 |
| LogP: | 0.85600 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
| Conditions | Yield |
|---|---|
| With benzene-1,2-dicarboxylic acid for 0.75h; microwave irradiation; | 95% |
| With hydrogen bromide |
- 55666-43-8
tert-butyl 3-bromopropionate
- 590-92-1
3-Bromopropionic acid
| Conditions | Yield |
|---|---|
| With KSF clay In acetonitrile for 4h; Heating; | 89% |
| Conditions | Yield |
|---|---|
| With hydrogen bromide In water for 4h; Reflux; | 82% |
| With hydrogen bromide | |
| With hydrogen bromide |
| Conditions | Yield |
|---|---|
| With tetrabutyl phosphonium bromide at 160℃; under 760.051 Torr; for 20h; | 79% |
| With tetrabutyl phosphonium bromide In melt at 160℃; under 760.051 Torr; for 20h; |
| Conditions | Yield |
|---|---|
| With jones reagent at 0℃; | 75% |
| With tert.-butylnitrite; N-hydroxyphthalimide; oxygen In acetonitrile at 80℃; for 48h; Schlenk technique; | 20% |
| With nitric acid |
- 802294-64-0
propionic acid
- 590-92-1
3-Bromopropionic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; oxygen; potassium bromide; sodium nitrite In chloroform; water at 40℃; for 18h; Sealed tube; Irradiation; Schlenk technique; | 68% |
- 802294-64-0
propionic acid
A
- 590-92-1
3-Bromopropionic acid
B
- 107-94-8
chloropropionic acid
C
- 598-72-1
2-Bromopropionic acid
D
- 598-78-7
(R,S)-2-chloropropionic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; oxygen; potassium bromide; sodium nitrite In chloroform; water at 40℃; under 760.051 Torr; for 18h; Sealed tube; Irradiation; | A 65% B n/a C 23% D n/a |
- 693-03-8
n-butyl magnesium bromide
- 57-57-8
β-Propiolactone
A
- 590-92-1
3-Bromopropionic acid
B
- 111-14-8
oenanthic acid
| Conditions | Yield |
|---|---|
| With copper(I) bromide In diethyl ether at -5℃; for 1h; | A 60% B 30% |
| With copper(I) bromide In tetrahydrofuran at -5℃; for 1h; | A 40% B 44% |
- 57-57-8
β-Propiolactone
- 88158-68-3
4-(tert-butyldiphenylsilyloxy)-1-butyne
A
- 590-92-1
3-Bromopropionic acid
B
- 104329-69-3
7-(tert-butyldiphenylsilyloxy)hept-4-ynoic acid
| Conditions | Yield |
|---|---|
| With n-butyllithium; dimethylaluminum chloride In toluene at -35℃; for 3h; Inert atmosphere; | A 15% B 38% |
- 6089-09-4
4-pentynoic acid
- 139897-19-1
(2-bromoethoxy)(tert-butyl)diphenylsilane
A
- 590-92-1
3-Bromopropionic acid
B
- 104329-69-3
7-(tert-butyldiphenylsilyloxy)hept-4-ynoic acid
| Conditions | Yield |
|---|---|
| With N,N,N,N,N,N-hexamethylphosphoric triamide; n-butyllithium at -35℃; Inert atmosphere; | A 15% B 29% |
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Consensus Reports
Specification
The IUPAC name of 3-Bromopropionic acid is 3-bromopropanoic acid. With the CAS registry number 590-92-1, it is also named as 2-Carboxyethyl bromide. The product's categories are Aromatic Propionic Acids; Organic Acids; Pyridines Derivates; Omega-Bromocarboxylic Acids; Omega-Functional Alkanols, Carboxylic Acids, Amines & Halides; C1 to C5; Carbonyl Compounds; Carboxylic Acids. Besides, it is white to pale yellow or orange crystal, which should be stored in sealed containers in a cool, dry place at 2-8 °C. In addition, its molecular formula is C3H5BrO2 and molecular weight is 152.97.
The other characteristics of this product can be summarized as: (1)EINECS: 209-694-1; (2)ACD/LogP: 0.69; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.82; (5)ACD/LogD (pH 7.4): -2.55; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1.75; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 2; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 25.24 cm3; (15)Molar Volume: 85.8 cm3; (16)Surface Tension: 47.5 dyne/cm; (17)Density: 1.781 g/cm3; (18)Flash Point: 98.7 °C; (19)Melting Point: 57-63 °C; (20)Water Solubility: 0.1 g/mL; (21)Enthalpy of Vaporization: 52.47 kJ/mol; (22)Boiling Point: 239.5 °C at 760 mmHg; (23)Vapour Pressure: 0.0134 mmHg at 25 °C.
Preparation of 3-Bromopropionic acid: please add Acrylonitrile to boiling Hydrobromic acid to react for 6 hours at the temperature of 130 °C. And then use Ethanol to extract the solid after filtration. At last, you would obtain this chemical by reduced pressure distillation.
Uses of 3-Bromopropionic acid: this chemical can be used in organic synthesis. Additionally, it can react with Methanol to get 3-Bromo-proπonic acid methyl ester.
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This reaction needs SOCl2 at temperature of 20 °C for 12 hours. The yield is 81 %.
When you are using this chemical, please be cautious about it as the following: it is highly flammable that may cause burns. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: BrCCC(=O)O
(2)InChI: InChI=1/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
(3)InChIKey: DHXNZYCXMFBMHE-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
(5)Std. InChIKey: DHXNZYCXMFBMHE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 228, 1954. |