Basic Information | Post buying leads | Suppliers |
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 | Hazard Symbols | Xi | |
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; |
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