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| CAS No.: | 79-08-3 |
|---|---|
| Name: | Bromoacetic acid |
| Molecular Structure: | |
|
|
|
| Formula: | C2H3BrO2 |
| Molecular Weight: | 138.949 |
| Synonyms: | Acide bromacetique; |
| EINECS: | 201-175-8 |
| Density: | 1.934 g/cm3 |
| Melting Point: | 46-49 °C |
| Boiling Point: | 207.036 °C at 760 mmHg |
| Flash Point: | 79.013 °C |
| Solubility: | miscible with water |
| Appearance: | white to light yellow crystalline mass |
| Hazard Symbols: |
 T, C, Xi, F, N
|
| Risk Codes: | 23/24/25-35-50-40-36/37/38 |
| Safety: | 26-36/37/39-45-61-36-16 |
| Transport Information: | UN 1938/3425 |
| PSA: | 37.30000 |
| LogP: | 0.46590 |
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| Conditions | Yield |
|---|---|
| Stage #1: iodobromomethane With isopropylmagnesium chloride In tetrahydrofuran at -78℃; for 0.0166667h; Inert atmosphere; Stage #2: carbon dioxide In tetrahydrofuran at -78℃; for 3h; | 100% |
| Conditions | Yield |
|---|---|
| With 1-hydroxy-1H-1,2,3-benziodoxathiole 1,3,3-trioxide; Oxone; cetyltrimethylammonim bromide In water at 100℃; for 24h; Green chemistry; chemoselective reaction; | 90% |
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; sulfuric acid In trifluoroacetic acid at 85℃; for 16h; | 88% |
| With phosphorus; bromine at 100℃; | |
| With hydrogenchloride; bromine at 80 - 90℃; |
| Conditions | Yield |
|---|---|
| zinc(II) chloride at 280℃; for 1h; | A 81% B n/a |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In water at 20℃; for 5h; Green chemistry; | A 80% B 15% C 5% |
| Conditions | Yield |
|---|---|
| Stage #1: acetic acid With lithium diisopropyl amide In tetrahydrofuran at 0 - 40℃; Inert atmosphere; Stage #2: With N,N-diethyl-N-bromoamine In tetrahydrofuran at 20 - 25℃; for 2h; Inert atmosphere; | A 52% B 13% |
| Stage #1: acetic acid With lithium diisopropyl amide In tetrahydrofuran at 20 - 25℃; Inert atmosphere; Stage #2: With carbon tetrabromide In tetrahydrofuran at 20 - 25℃; Inert atmosphere; | A 51% B 7% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; triethylamine In tetrahydrofuran; hexane; ethyl acetate | A n/a B 51% |
| Conditions | Yield |
|---|---|
| With lithium hydroxide monohydrate In tetrahydrofuran at 25℃; for 0.333333h; | 32.9% |
| Conditions | Yield |
|---|---|
| With caesium bromide at 19.9℃; under 45003600 Torr; Product distribution; under shear deformation (360 deg); other reagents; | 7% |
- 24298-33-7
1-ethoxy-1,2-dibromo-ethene
- 79-08-3
bromoacetic acid
| Conditions | Yield |
|---|---|
| With water |
- Total:34 Page 1 of 1 1
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Specification
The Bromoacetic acid, with the CAS registry number 79-08-3, is also known as Acide bromacetique. It belongs to the product categories of Pharmaceutical Intermediates; Aliphatics; Carboxylic Acids; Acid Based Bromo Compounds; omega-Bromocarboxylic Acids; omega-Functional Alkanols, Carboxylic Acids, Amines & Halides; Carboxylic Acids; 500 Series Drinking Water Methods; Bromo EPA;Chemical Class; Method 552; C1 to C5 Chemical Synthesis; Carbonyl Compounds; A-B Chemical Class; Organic Acids Essential Chemicals; Reagent Grade; Routine Reagents; A-B Alphabetic; Alpha Sort; B; BI - BZ Chemical Class; Bromo; Halogenated; Volatiles/ Semivolatiles; Chemical Synthesis; Organic Acids; Synthetic Reagents. Its EINECS registry number is 201-175-8. This chemical's molecular formula is C2H3BrO2 and molecular weight is 138.95. Its IUPAC name is called 2-bromoacetic acid. What's more, this chemical's classification code is Mutation data. Bromoacetic acid and its esters are widely used building blocks in organic synthesis, for example in pharmaceutical chemistry.
Physical properties of Bromoacetic acid: (1)ACD/LogP: 0.51; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.506; (10)Molar Refractivity: 20.611 cm3; (11)Molar Volume: 69.356 cm3; (12)Surface Tension: 51.346 dyne/cm; (13)Density: 2.003 g/cm3; (14)Flash Point: 79.013 °C; (15)Enthalpy of Vaporization: 48.852 kJ/mol; (16)Boiling Point: 207.036 °C at 760 mmHg; (17)Vapour Pressure: 0.093 mmHg at 25°C.
Preparation of Bromoacetic acid: this chemical can be prepared by chloroactic acid and hydrogen.
ClCH3COOH+HBr→BrCH2COOH+HCl
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(=O)O)Br
(2)InChI: InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
(3)InChIKey: KDPAWGWELVVRCH-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD | intravenous | > 24mg/kg (24mg/kg) | CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE BEHAVIORAL: ATAXIA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Acta Pharmacologica et Toxicologica. Vol. 11, Pg. 33, 1955. |
| dog | LD | oral | > 48mg/kg (48mg/kg) | BEHAVIORAL: ATAXIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" GASTROINTESTINAL: NAUSEA OR VOMITING | Acta Pharmacologica et Toxicologica. Vol. 11, Pg. 33, 1955. |
| guinea pig | LDLo | skin | 500mg/kg (500mg/kg) | National Technical Information Service. Vol. OTS0555280, | |
| mouse | LD50 | intraperitoneal | 66mg/kg (66mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of the National Cancer Institute. Vol. 31, Pg. 297, 1963. |
| mouse | LD50 | oral | 100mg/kg (100mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0391-1149, | |
| rabbit | LD50 | skin | 59900ug/kg (59.9mg/kg) | National Technical Information Service. Vol. OTS0555280, | |
| rabbit | LDLo | intravenous | 45mg/kg (45mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: REGIDITY LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 160, Pg. 551, 1931. |
| rat | LCLo | inhalation | 114gm/m3/30M (114000mg/m3) | Russian Pharmacology and Toxicology Vol. 41, Pg. 113, 1978. | |
| rat | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | Russian Pharmacology and Toxicology Vol. 41, Pg. 113, 1978. | |
| rat | LD50 | oral | 50mg/kg (50mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: REGIDITY | National Technical Information Service. Vol. OTS0555280, |
| rat | LD50 | skin | 100mg/kg (100mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0191-1149S, |