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| CAS No.: | 609-13-2 |
|---|---|
| Name: | 2-Bromo-3-oxobutyric acid ethyl ester |
| Molecular Structure: | |
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| Formula: | C6H9BrO3 |
| Molecular Weight: | 209.04 |
| Synonyms: | Ethyl 4-bromo-3-oxobutanoate;Butanoic acid, 4-bromo-3-oxo-, ethyl ester;4-Bromo-3-oxobutanoic acid ethyl ester;Ethyl 4-bromoacetoacetate; |
| Density: | 1.478 g/cm3 |
| Boiling Point: | 231.6 °C at 760 mmHg |
| Flash Point: | 93.9 °C |
| PSA: | 43.37000 |
| LogP: | 0.90200 |
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Specification
The Butanoic acid, 2-bromo-3-oxo-, ethyl ester with CAS registry number of 609-13-2 is also known as 4-Bromo-3-oxobutanoic acid ethyl ester. The systematic name is Ethyl 4-bromo-3-oxobutanoate. In addition, the formula is C6H9BrO3 and the molecular weight is 209.04.
Physical properties about Butanoic acid, 2-bromo-3-oxo-, ethyl ester are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.29; (6)ACD/BCF (pH 7.4): 13.2; (7)ACD/KOC (pH 5.5): 221.78; (8)ACD/KOC (pH 7.4): 220.26; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.469; (13)Molar Refractivity: 39.38 cm3; (14)Molar Volume: 141.3 cm3; (15)Surface Tension: 38.7 dyne/cm; (16)Density: 1.478 g/cm3; (17)Flash Point: 93.9 °C; (18)Enthalpy of Vaporization: 46.83 kJ/mol; (19)Boiling Point: 231.6 °C at 760 mmHg; (20)Vapour Pressure: 0.0616 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: O=C(CBr)CC(=O)OCC
2. InChI: InChI=1/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
3. InChIKey: MGDWUTQKXCZNAJ-UHFFFAOYAB