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| CAS No.: | 177171-16-3 |
|---|---|
| Name: | 3-(TRIMETHYLSILYL)PHENYLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H15BO2Si |
| Molecular Weight: | 194.113 |
| Synonyms: | Boronicacid, [3-(trimethylsilyl)phenyl]- (9CI);3-(Trimethylsilyl)phenylboronic acid;m-(Trimethylsilyl)phenylboronic acid;[3-(trimethylsilyl)phenyl]boronic acid;Boronic acid, B-[3-(trimethylsilyl)phenyl]-;[3-(Trimethylsilyl)phenyl]boronic acid; |
| EINECS: | 804-982-9 |
| Density: | 1.01 g/cm3 |
| Melting Point: | 145-150 °C(lit.) |
| Boiling Point: | 290.2 °C at 760 mmHg |
| Flash Point: | 129.3 °C |
| PSA: | 40.46000 |
| LogP: | -0.08840 |
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Specification
The Boronic acid,B-[3-(trimethylsilyl)phenyl]-, with the CAS registry number 177171-16-3, has the systematic name of [3-(trimethylsilyl)phenyl]boronic acid. It belongs to the following product categories: Boronic acids; Aryl; Boronic Acids; Boronic Acids and Derivatives. And the molecular formula of the chemical is C9H15BO2Si.
The characteristics of Boronic acid,B-[3-(trimethylsilyl)phenyl]- are as followings: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.07; (5)ACD/BCF (pH 5.5): 756.65; (6)ACD/BCF (pH 7.4): 723.19; (7)ACD/KOC (pH 5.5): 4001.67; (8)ACD/KOC (pH 7.4): 3824.73; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 55.92 cm3; (15)Molar Volume: 191.8 cm3; (16)Polarizability: 22.17×10-24cm3; (17)Surface Tension: 30.3 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 129.3 °C; (20)Enthalpy of Vaporization: 55.92 kJ/mol; (21)Boiling Point: 290.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00097 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OB(O)c1cccc(c1)[Si](C)(C)C
(2)InChI: InChI=1/C9H15BO2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7,11-12H,1-3H3
(3)InChIKey: REMKRZLFPLDTKR-UHFFFAOYAX