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850567-50-9

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Basic Information
CAS No.: 850567-50-9
Name: (3-AMINO-5-METHOXYCARBONYL)BENZENEBORONIC ACID PINACOL ESTER HYDROCHLORIDE
Molecular Structure:
Molecular Structure of 850567-50-9 ((3-AMINO-5-METHOXYCARBONYL)BENZENEBORONIC ACID PINACOL ESTER HYDROCHLORIDE)
Formula: C14H21BClNO4
Molecular Weight: 313.58
Synonyms: Benzoicacid, 3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester,hydrochloride (9CI);Methyl 3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride;(3-Amino-5-methoxycarbonyl)benzeneboronic acid pinacol ester hydrochloride;
Melting Point: 125-127 °C
Boiling Point: 458.2 °C at 760 mmHg
Flash Point: 230.9 °C
Hazard Symbols: IrritantXi
PSA: 70.78000
LogP: 2.73780
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Specification

The Benzoic acid,3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester,hydrochloride (1:1), with the CAS registry number 850567-50-9, is also known as (3-Amino-5-methoxycarbonyl)benzeneboronic acid pinacol ester hydrochloride. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C14H21BClNO4 and molecular weight is 313.58. What's more, its systematic name is methyl 3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride. 

Physical properties of Benzoic acid,3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester,hydrochloride (1:1) are: (1)#H bond acceptors: 5; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 70.78 Å2; (5)Flash Point: 230.9 °C; (6)Enthalpy of Vaporization: 73.22 kJ/mol; (7)Boiling Point: 458.2 °C at 760 mmHg; (8)Vapour Pressure: 8.48E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B1(OC(C(O1)(C)C)(C)C)c2cc(cc(c2)N)C(=O)OC.Cl
(2)InChI: InChI=1S/C14H20BNO4.ClH/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10;/h6-8H,16H2,1-5H3;1H
(3)InChIKey: XFBMZLLETVIICU-UHFFFAOYSA-N