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| CAS No.: | 2623-86-1 |
|---|---|
| Name: | 3-BROMOBUTYRIC ACID |
| Article Data: | 26 |
| Molecular Structure: | |
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|
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| Formula: | C4H7BrO2 |
| Molecular Weight: | 167.002 |
| Synonyms: | Butyricacid, 3-bromo- (7CI,8CI);3-Bromobutanoic acid;3-Bromobutyric acid;β-Bromobutyric acid; |
| EINECS: | 220-082-3 |
| Density: | 1.625 g/cm3 |
| Melting Point: | 44 °C |
| Boiling Point: | 230.5 °C at 760 mmHg |
| Flash Point: | 93.2 °C |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3265 |
| PSA: | 37.30000 |
| LogP: | 1.24450 |
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Specification
The Butanoic acid, 3-bromo-, with the CAS registry number of 2623-86-1, is also known as 3-Bromo-butanoic acid. It belongs to the product categories of Miscellaneous; C1 to C5; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 220-082-3. This chemical's molecular formula is C4H7BrO2 and molecular weight is 167.0012. What's more, its IUPAC name is 3-Bromobutanoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, this chemical is prepared by reaction of Tonic acid with Hydrobromic acid. And it can be used as synthetic organic intermediates.
Physical properties about Butanoic acid, 3-bromo- are: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.5; (4)ACD/LogD (pH 7.4): -2.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 29.83 cm3; (15)Molar Volume: 102.7 cm3; (16)Surface Tension: 42.6 dyne/cm; (17)Density: 1.625 g/cm3; (18)Flash Point: 93.2 °C; (19)Enthalpy of Vaporization: 51.45 kJ/mol; (20)Boiling Point: 230.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0233 mmHg at 25 °C.
Preparation: this chemical is prepared by But-2t-enoic acid. The reaction needs reagent HBr gas. The reaction time is 20 hours with reaction temperature of 20 °C. The yield is about 90 %.
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Uses of Butanoic acid, 3-bromo-: it is used to produce other chemicals. For example, it is used to produce 3-(2-Nitro-phenylsulfanyl)-butyric acid at ambient temperature. The reaction needs reagent Piperidine and solvent Toluene. The yield is about 58 %.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause burns on contact. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: BrC(C)CC(=O)O
(2) InChI: InChI=1/C4H7BrO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)
(3) InChIKey: HAIUIAZIUDPZIE-UHFFFAOYAI