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Boronic acid,B-[4-(1-cyano-1-methylethyl)phenyl]-

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Name

Boronic acid,B-[4-(1-cyano-1-methylethyl)phenyl]-

EINECS N/A
CAS No. 850568-67-1 Density 1.13 g/cm3
PSA 64.25000 LogP 0.16758
Solubility Soluble in water. [9 g/100 mL (20°C)] Melting Point 146-148 °C
Formula C10H12BNO2 Boiling Point 370 °C at 760 mmHg
Molecular Weight 189.022 Flash Point 177.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 850568-67-1 (2-(4-BORONOPHENYL)-2-METHYLPROPANENITRILE) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [4-(1-cyano-1-methylethyl)phenyl]- (9CI);4-(2-Cyanopropan-2-yl)benzeneboronic acid;[4-(2-Cyanopropan-2-yl)phenyl]boronicacid;2-(4-Boronophenyl)-2-methylpropanenitrile;

 

Boronic acid,B-[4-(1-cyano-1-methylethyl)phenyl]- Specification

The systematic name of Boronic acid,B-[4-(1-cyano-1-methylethyl)phenyl]- is [4-(1-cyano-1-methyl-ethyl)phenyl]boronic acid. With the CAS registry number 850568-67-1, it is also named as 2-(4-Boronophenyl)-2-methylpropanenitrile. The product's categories are Blocks; Boronic Acids; Carboxes. In addition, its molecular formula is C10H12BNO2 and its molecular weight is 189.02.

The other characteristics of Boronic acid,B-[4-(1-cyano-1-methylethyl)phenyl]- can be summarized as: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.47; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 64.25 Å2; (9)Index of Refraction: 1.532; (10)Molar Refractivity: 51.75 cm3; (11)Molar Volume: 166.8 cm3; (12)Polarizability: 20.51×10-24cm3; (13)Surface Tension: 46.5 dyne/cm; (14)Density: 1.13 g/cm3; (15)Flash Point: 177.6 °C; (16)Melting Point: 146-148 °C; (17)Enthalpy of Vaporization: 65.08 kJ/mol; (18)Boiling Point: 370 °C at 760 mmHg; (19)Vapour Pressure: 3.95E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(cc1)C(C)(C)C#N)(O)O
(2)InChI: InChI=1/C10H12BNO2/c1-10(2,7-12)8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,1-2H3
(3)InChIKey: BNXBFDTWYHAEIR-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C10H12BNO2/c1-10(2,7-12)8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,1-2H3
(5)Std. InChIKey: BNXBFDTWYHAEIR-UHFFFAOYSA-N

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