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| CAS No.: | 28611-39-4 |
|---|---|
| Name: | 4-(Dimethylamino)phenylboronic acid |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C8H12BNO2 |
| Molecular Weight: | 165 |
| Synonyms: | Benzeneboronicacid, p-(dimethylamino)- (6CI,7CI,8CI);Boronic acid,[4-(dimethylamino)phenyl]- (9CI);4-(Dimethylamino)phenylboronic acid;4-(N,N-Dimethylamino)phenylboronic acid;4-Dimethylaminobenzeneboronic acid;4-N,N-Dimethylaminobenzeneboronic acid;4-N,N-Dimethylphenylboronic acid;[4-(Dimethylamino)phenyl]boric acid; |
| Density: | 1.12 g/cm3 |
| Melting Point: | 227 °C(lit.) |
| Boiling Point: | 329.9 °C at 760 mmHg |
| Flash Point: | 153.3 °C |
| Solubility: | Sparingly soluble in water. (~2.5%) |
| Appearance: | white to green-grey or blue-grey crystalline |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 43.70000 |
| LogP: | -0.56760 |
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Specification
This chemical is called Boronic acid, B-[4-(dimethylamino)phenyl]-, and its systematic name is [4-(dimethylamino)phenyl]boronic acid. With the molecular formula of C8H12BNO2, its product categories are Boronic Acid; Aryl; Boronic Acids and Derivatives. The CAS registry number of this chemical is 28611-39-4. In addition, this chemical should be sealed in the cool and dry place, with the temperature of 0-6 °C.
Other characteristics of the Boronic acid, B-[4-(dimethylamino)phenyl]- can be summarised as followings: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 10.75; (6)ACD/BCF (pH 7.4): 10.87; (7)ACD/KOC (pH 5.5): 186.84; (8)ACD/KOC (pH 7.4): 188.98; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 46.42 cm3; (15)Molar Volume: 146.3 cm3; (16)Polarizability: 18.4×10-24cm3; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 153.3 °C; (20)Enthalpy of Vaporization: 60.42 kJ/mol; (21)Boiling Point: 329.9 °C at 760 mmHg; (22)Vapour Pressure: 6.92E-05 mmHg at 25°C.
Uses of this chemical: The Boronic acid, B-[4-(dimethylamino)phenyl]- could react with trifluoro-methanesulfonic acid [2,2';6',2'']terpyridin-4'-yl ester, and obtain the dimethyl-(4-[2,2';6',2'']terpyridin-4'-yl-phenyl)-amine. This reaction needs the reagents of Pd(PPh3)4, aq. Na2CO3, and the solvent of tetrahydrofuran. The yield is 65 %.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: OB(O)c1ccc(N(C)C)cc1
2.InChI: InChI=1/C8H12BNO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3
3.InChIKey: RIIPFHVHLXPMHQ-UHFFFAOYAR