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CAS No.: | 306935-93-3 |
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Name: | 2,4-DITERT-BUTOXYPYRIMIDIN-5-YLBORONIC ACID |
Molecular Structure: | |
Formula: | C12H23BN2O5 |
Molecular Weight: | 268.12 |
Synonyms: | 2,4-di(tert-Butoxy)pyrimidin-5-ylboronic acid hydrate;2,4-Di-tert-butoxypyrimidine-5-boronic acid; |
Boiling Point: | 431.4 °C at 760 mmHg |
Flash Point: | 214.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38-43-36 |
Safety: | 26-36/37/39-36/37 |
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The Boronic acid,[2,4-bis(1,1-dimethylethoxy)-5-pyrimidinyl]-, monohydrate (9CI), with the CAS registry number 306935-93-3, is also known as 2,4-di(tert-Butoxy)pyrimidin-5-ylboronic acid hydrate. This chemical's molecular formula is C12H23BN2O5 and molecular weight is 286.1324. Its systematic name is called (2,4-di-tert-Butoxypyrimidin-5-yl)boronic acid hydrate.
Physical properties of Boronic acid,[2,4-bis(1,1-dimethylethoxy)-5-pyrimidinyl]-, monohydrate (9CI): (1)ACD/LogP: 2.90; (2)ACD/LogD (pH 5.5): 1.62; (3)ACD/LogD (pH 7.4): -0.21; (4)ACD/BCF (pH 5.5): 4.94; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 47.27; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Flash Point: 214.7 °C; (12)Enthalpy of Vaporization: 72.42 kJ/mol; (13)Boiling Point: 431.4 °C at 760 mmHg; (14)Vapour Pressure: 3.29E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O(c1nc(OC(C)(C)C)c(cn1)B(O)O)C(C)(C)C.O
(2)InChI: InChI=1/C12H21BN2O4.H2O/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6;/h7,16-17H,1-6H3;1H2
(3)InChIKey: WNNMPLYQLSDLPS-UHFFFAOYAH