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| CAS No.: | 565-74-2 |
|---|---|
| Name: | 2-Bromo-3-methylbutyric acid |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C5H9BrO2 |
| Molecular Weight: | 181.029 |
| Synonyms: | Butyricacid, 2-bromo-3-methyl- (6CI,7CI,8CI);Isovaleric acid, a-bromo- (3CI);2-Bromo-3-methylbutanoicacid;2-Bromo-3-methylbutyric acid;DL-a-Bromo-b-methylbutyric acid;NSC 167;NSC6967;alpha-Bromoisovaleric acid; |
| EINECS: | 209-291-0 |
| Density: | 1.513 g/cm3 |
| Melting Point: | 39-42 °C(lit.) |
| Boiling Point: | 229.999 °C at 760 mmHg |
| Flash Point: | 88.917 °C |
| Solubility: | Soluble in ethanol and aether, slightly soluble in water |
| Appearance: | White to beige crystalline powder or chunks |
| Hazard Symbols: |
 C
|
| Risk Codes: | 21/22-34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 37.30000 |
| LogP: | 1.49050 |
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Specification
The 2-bromo-3-methylbutanoic acid, with the CAS registry number 565-74-2, is also known as 2-Bromo-3-methylbutyric acid. It belongs to the product category of Organic acids. Its EINECS number is 209-291-0. This chemical's molecular formula is C5H9BrO2 and molecular weight is 181.03. What's more, its systematic name is 2-Bromo-3-methylbutanoic acid. It is stable at common pressure and temperature, and it should be protected from strong oxidants and light. This chemcial is used in organic synthesis.
Physical properties of 2-bromo-3-methylbutanoic acid are: (1)ACD/LogP: 1.728; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.75; (4)ACD/LogD (pH 7.4): -1.93; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 34.427 cm3; (15)Molar Volume: 119.63 cm3; (16)Polarizability: 13.648×10-24cm3; (17)Surface Tension: 39.43 dyne/cm; (18)Density: 1.513 g/cm3; (19)Flash Point: 88.917 °C; (20)Enthalpy of Vaporization: 51.402 kJ/mol; (21)Boiling Point: 229.999 °C at 760 mmHg; (22)Vapour Pressure: 0.0240000002086163 mmHg at 25°C.
Preparation: this chemical can be prepared by valine at the ambient temperature. This reaction will need reagents pyridinium polyhydrogen fluoride, KBr, NaNO2 with the reaction time of 48 hours. The yield is about 81%.
Uses of 2-bromo-3-methylbutanoic acid: it can be used to produce 2-(4-isopropyl-phenylsulfanyl)-3-methyl-butyric acid at the ambient temperature. It will need reagent Na2CO3 and solvent H2O with the reaction time of 7 days. The yield is about 94%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful in contact with skin and if swallowed and can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(=O)O)C(C)C
(2)Std. InChI: InChI=1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
(3)Std. InChIKey: UEBARDWJXBGYEJ-UHFFFAOYSA-N