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CAS No.: | 850567-43-0 |
---|---|
Name: | 3-AMINOBENZENEBORONIC ACID, NEOPENTYL GLYCOL ESTER HYDROCHLORIDE |
Molecular Structure: | |
Formula: | C11H17BClNO2 |
Molecular Weight: | 241.52 |
Synonyms: | Benzenamine,3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-, hydrochloride (9CI);3-Aminobenzeneboronic acid, neopentyl glycol ester hydrochloride;3-Aminophenylboronic acid,neopentylglycol ester; |
Melting Point: | 228-230 °C |
Boiling Point: | 391.6 °C at 760 mmHg |
Flash Point: | 190.6 °C |
Hazard Symbols: | Xi |
PSA: | 44.48000 |
LogP: | 2.42020 |
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The systematic name of Benzenamine,3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-, hydrochloride (1:1) is 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)aniline hydrochloride. With the CAS registry number 850567-43-0, it is also named as 3-Aminobenzeneboronic acid, neopentyl glycol ester hydrochloride. The product's categories are Amines; Blocks; Boronic Acids. In addition, its molecular formula is C11H17BClNO2 and its molecular weight is 241.52.
The other characteristics of Benzenamine,3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-, hydrochloride (1:1) can be summarized as: (1)#H bond acceptors: 3; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 44.48 Å2; (5)Flash Point: 190.6 °C; (6)Melting Point: 228-230 °C; (7)Enthalpy of Vaporization: 65.37 kJ/mol; (8)Boiling Point: 391.6 °C at 760 mmHg; (9)Vapour Pressure: 1.63E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: B1(OCC(CO1)(C)C)c2cccc(c2)N.Cl
(2)InChI: InChI=1/C11H16BNO2.ClH/c1-11(2)7-14-12(15-8-11)9-4-3-5-10(13)6-9;/h3-6H,7-8,13H2,1-2H3;1H
(3)InChIKey: YQYGZJXWLKFOIA-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C11H16BNO2.ClH/c1-11(2)7-14-12(15-8-11)9-4-3-5-10(13)6-9;/h3-6H,7-8,13H2,1-2H3;1H
(5)Std. InChIKey: YQYGZJXWLKFOIA-UHFFFAOYSA-N