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| CAS No.: | 21249-59-2 |
|---|---|
| Name: | Methyl 3-bromobutyrate |
| Molecular Structure: | |
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| Formula: | C5H9BrO2 |
| Molecular Weight: | 181.029 |
| Synonyms: | Butyricacid, 3-bromo-, methyl ester (8CI);Methyl 3-bromobutanoate;Methyl3-bromobutyrate; |
| EINECS: | 244-294-0 |
| Density: | 1.413 g/cm3 |
| Boiling Point: | 149.9 °C at 760 mmHg |
| Flash Point: | 77.4 °C |
| PSA: | 26.30000 |
| LogP: | 1.33290 |
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Specification
The Methyl 3-bromobutyrate is an organic compound with the formula C5H9BrO2. The IUPAC name of this chemical is methyl 3-bromobutanoate. With the CAS registry number 21249-59-2, it is also named as Butyric acid, 3-bromo-, methyl ester.
Physical properties about Methyl 3-bromobutyrate are: (1)ACD/LogP: 1.50; (2)ACD/LogD (pH 5.5): 1.5; (3)ACD/LogD (pH 7.4): 1.5; (4)ACD/BCF (pH 5.5): 8.16; (5)ACD/BCF (pH 7.4): 8.16; (6)ACD/KOC (pH 5.5): 156.38; (7)ACD/KOC (pH 7.4): 156.38; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.453; (12)Molar Refractivity: 34.67 cm3; (13)Molar Volume: 128.1 cm3; (14)Polarizability: 13.74×10-24cm3; (15)Surface Tension: 32.2 dyne/cm; (16)Density: 1.413 g/cm3; (17)Flash Point: 77.4 °C; (18)Enthalpy of Vaporization: 38.68 kJ/mol; (19)Boiling Point: 149.9 °C at 760 mmHg; (20)Vapour Pressure: 3.94 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C)CC(=O)OC
(2)InChI: InChI=1/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
(3)InChIKey: WJYBMWHJTZBYSO-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
(5)Std. InChIKey: WJYBMWHJTZBYSO-UHFFFAOYSA-N