- 2-Cyanophenylboronic acid
- 2-Cyanophenylboronic acid 1,3-propanediol ester
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Cas Database |
| Name |
2-Cyanophenylboronic acid 1,3-propanediol ester |
EINECS | N/A |
| CAS No. | 172732-52-4 | Density | 1.13 g/cm3 |
| PSA | 42.25000 | LogP | 0.69038 |
| Solubility | N/A | Melting Point |
46-56 °C(lit.) |
| Formula | C10H10BNO2 | Boiling Point | 372.4 °C at 760 mmHg |
| Molecular Weight | 187.006 | Flash Point | 179 °C |
| Transport Information | 3439 | Appearance | N/A |
| Safety | 26-36/37/39 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
2-(1,3,2-Dioxaborinan-2-yl)benzonitrile;2-(2-Cyanophenyl)-1,3,2-dioxaborinane;2-(1,3,2-dioxaborinan-2-yl)benzonitrile;Benzonitrile, 2-(1,3,2-dioxaborinan-2-yl)-; |
Article Data | 10 |
2-Cyanophenylboronic acid 1,3-propanediol ester Synthetic route
- 138642-62-3
2-Cyanophenylboronic acid
- 504-63-2
trimethyleneglycol
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
| Conditions | Yield |
|---|---|
| at 20℃; for 1h; | 82.4% |
| In dichloromethane | 57.2% |
| In dichloromethane for 20h; | 57.2% |
- 2042-37-7
o-cyanobromobenzene
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: toluene / 0.5 h / 0 - 5 °C / Inert atmosphere 1.2: 1.5 h / 0 - 5 °C 1.3: 0.75 h / 0 - 25 °C 2.1: hydrogenchloride / water / 0.5 h / 0 - 25 °C 3.1: toluene; tetrahydrofuran; Isopropyl acetate / 2 h / 20 - 25 °C View Scheme |
- 100-47-0
benzonitrile
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: lithium chloride; n-butyllithium / tetrahydrofuran; hexane / -10 °C / Inert atmosphere 1.2: -50 °C / Inert atmosphere 1.3: Inert atmosphere 2.1: 1 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: 2,2,6,6-tetramethyl-piperidine; lithium chloride; n-butyllithium / tetrahydrofuran; hexane / 3 h / -50 - -10 °C / Inert atmosphere 1.2: Inert atmosphere 2.1: 1 h / 20 °C View Scheme |
- 578-57-4
2-bromoanisole
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate In toluene for 1h; Heating; | 99% |
- 51-17-2
benzoimidazole
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
A
- 611-20-1
salicylonitrile
B
- 100-47-0
benzonitrile
C
- 25699-93-8
2-(1H-benzo[d]imidazol-1-yl)benzonitrile
| Conditions | Yield |
|---|---|
| With pyridine; water; copper diacetate In N,N-dimethyl-formamide at 30℃; for 24h; Kinetics; Product distribution; Further Variations:; Reaction partners; amount of water; | A n/a B n/a C 93% |
- 576-22-7
2-Bromo-m-xylene
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate In toluene for 1h; Heating; | 92% |
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In N,N-dimethyl-formamide at 110℃; for 2h; Inert atmosphere; | 90% |
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In N,N-dimethyl-formamide at 110℃; for 2h; Inert atmosphere; | 90% |
- 35660-94-7
(E)-2-methylbut-2-enoyl chloride
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
| Conditions | Yield |
|---|---|
| With potassium phosphate; bis-triphenylphosphine-palladium(II) chloride In toluene at 80℃; for 4h; | 89% |
- 172732-52-4
o-cyanophenylboronic acid-1,3-propylene glycol ester
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In N,N-dimethyl-formamide at 115℃; for 0.333333h; Inert atmosphere; | 89% |
| With tetrakis(triphenylphosphine) palladium(0); caesium carbonate | 89% |
2-Cyanophenylboronic acid 1,3-propanediol ester Specification
The Benzonitrile,2-(1,3,2-dioxaborinan-2-yl)-, with the CAS registry number 172732-52-4, has the systematic name of 2-(1,3,2-dioxaborinan-2-yl)benzonitrile. It belongs to the product categories of Blocks and BoronicAcids. And the molecular formula of the chemical is C10H10BNO2.
The characteristics of Benzonitrile,2-(1,3,2-dioxaborinan-2-yl)- are as followings: (1)#H bond acceptors: 3; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 42.25 Å2; (5)Index of Refraction: 1.519; (6)Molar Refractivity: 50.12 cm3; (7)Molar Volume: 165 cm3; (8)Polarizability: 19.86×10-24cm3; (9)Surface Tension: 40.6 dyne/cm; (10)Density: 1.13 g/cm3; (11)Flash Point: 179 °C; (12)Enthalpy of Vaporization: 61.96 kJ/mol; (13)Boiling Point: 372.4 °C at 760 mmHg; (14)Vapour Pressure: 9.63E-06 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccccc1B2OCCCO2
(2)InChI: InChI=1/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2
(3)InChIKey: REQZFVYFYAZUMG-UHFFFAOYAH
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