Boronic acid,B-[4-(4-thiomorpholinylcarbonyl)phenyl]- supplier

Name
4-(THIOMORPHOLIN-4-YLCARBONYL)BENZENEBORONIC ACID
EINECS
CAS No. 850568-28-4
Density 1.33 g/cm³
Solubility
Melting Point 140-142 °C
Formula C₁₁H₁₄BNO₃S
Boiling Point 508.7 °C at 760 mmHg
Molecular Weight 251.11
Flash Point 261.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, [4-(4-thiomorpholinylcarbonyl)phenyl]- (9CI);4-(Thiomorpholin-4-ylcarbonyl)benzeneboronic acid;4-(4-Boronobenzoyl)thiomorpholine;(4-Boronophenyl)(thiomorpholin-4-yl)methanone;
PSA 86.07000
LogP -0.50670

Boronic acid,B-[4-(4-thiomorpholinylcarbonyl)phenyl]- Specification

The systematic name of Boronic acid,B-[4-(4-thiomorpholinylcarbonyl)phenyl]- is [4-(thiomorpholine-4-carbonyl)phenyl]boronic acid. With the CAS registry number 850568-28-4, it is also named as (4-Boronophenyl)(thiomorpholin-4-yl)methanone. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C₁₁H₁₄BNO₃S and its molecular weight is 251.11.

The other characteristics of Boronic acid,B-[4-(4-thiomorpholinylcarbonyl)phenyl]- can be summarized as: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): 0.07; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 86.07 Å²; (9)Index of Refraction: 1.625; (10)Molar Refractivity: 66.4 cm³; (11)Molar Volume: 187.7 cm³; (12)Polarizability: 26.32×10^-24cm³; (13)Surface Tension: 61 dyne/cm; (14)Density: 1.33 g/cm³; (15)Flash Point: 261.5 °C; (16)Melting Point: 140-142 °C; (17)Enthalpy of Vaporization: 82.03 kJ/mol; (18)Boiling Point: 508.7 °C at 760 mmHg; (19)Vapour Pressure: 3.59E-11 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(cc1)C(=O)N2CCSCC2)(O)O
(2)InChI: InChI=1/C11H14BNO3S/c14-11(13-5-7-17-8-6-13)9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2
(3)InChIKey: YMJVTCLBGVZIKM-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C11H14BNO3S/c14-11(13-5-7-17-8-6-13)9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2
(5)Std. InChIKey: YMJVTCLBGVZIKM-UHFFFAOYSA-N

Product Name

4-(THIOMORPHOLIN-4-YLCARBONYL)BENZENEBORONIC ACID

Boronic acid,B-[4-(4-thiomorpholinylcarbonyl)phenyl]- Specification

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