Name: 3-(N,N-DIETHYLSULPHONAMIDO)BENZENEBORONIC ACID
SKU: 871329-58-7

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Basic Information

Molecular Structure:
CAS No.:	871329-58-7
Name:	3-(N,N-DIETHYLSULPHONAMIDO)BENZENEBORONIC ACID

Formula:	C₁₀H₁₆BNO₄S
Molecular Weight:	257.11
Synonyms:	Boronicacid, [3-[(diethylamino)sulfonyl]phenyl]- (9CI);
Density:	1.29 g/cm³
Melting Point:	120-123 °C
Boiling Point:	450.3 °C at 760 mmHg
Flash Point:	226.2 °C
Hazard Symbols:	Xi
PSA:	86.22000
LogP:	0.47770

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Specification

The Boronic acid, B-[3-[(diethylamino)sulfonyl]phenyl]-, with the CAS registry number of 871329-58-7, is also known as 3-N,N-Diethylsulfamoylphenylboronic acid and 3-(N,N-Diethylsulphonamido)benzeneboronic acid. It belongs to the product categories of Blocks; BoronicAcids; Sulfonamides. This chemical's molecular formula is C₁₀H₁₆BNO₄S and molecular weight is 257.11. What's more, its systematic name is called [3-(Diethylsulfamoyl)phenyl]boronic acid.

Physical properties about Boronic acid, B-[3-[(diethylamino)sulfonyl]phenyl]- 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): 1.58; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 86.22 Å²; (9)Index of Refraction: 1.562; (10)Molar Refractivity: 64.5 cm³; (11)Molar Volume: 198.7 cm³; (12)Polarizability: 25.57×10^-24 cm³; (13)Surface Tension: 52.9 dyne/cm; (14)Density: 1.29 g/cm³; (15)Flash Point: 226.2 °C; (16)Enthalpy of Vaporization: 74.74 kJ/mol; (17)Boiling Point: 450.3 °C at 760 mmHg; (18)Melting Point: 120-123 °C; (19)Vapour Pressure: 6.75E-09 mmHg at 25°C.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

You can still convert the following datas into molecular structure:
(1) SMILES: B(c1cccc(c1)S(=O)(=O)N(CC)CC)(O)O
(2) InChI: InChI=1/C10H16BNO4S/c1-3-12(4-2)17(15,16)10-7-5-6-9(8-10)11(13)14/h5-8,13-14H,3-4H2,1-2H3
(3) InChIKey: PSMCZVAPCNNYTE-UHFFFAOYAE