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| CAS No.: | 98437-23-1 |
|---|---|
| Name: | 2-Benzothienylboronic acid |
| Molecular Structure: | |
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| Formula: | C8H7BO2S |
| Molecular Weight: | 178.019 |
| Synonyms: | Benzo[b]thiophene-2-boronicacid (6CI);Boronic acid, benzo[b]thien-2-yl- (9CI);(Benzo[b]thiophen-2-yl)boronic acid;(Benzothien-2-yl)boronic acid;1-Benzo[b]thiophene-2-boronic acid;2-Benzo[b]thienylboronic acid;Benzo[b]thien-2-ylboronic acid;Benzothiophen-2-ylboronic acid;Thianaphten-2-ylboronic acid;Thianaphthen-2-ylboronic acid;Thianaphthene-2-boronic acid; |
| EINECS: | -0 |
| Density: | 1.35 g/cm3 |
| Melting Point: | 254-256 °C |
| Boiling Point: | 390.2 °C at 760 mmHg |
| Flash Point: | 189.8 °C |
| Solubility: | Insoluble in water. |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 Xi, Xn
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 68.70000 |
| LogP: | 0.58110 |
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Specification
This chemical is called Boronic acid, B-benzo[b]thien-2-yl-, and its systematic name is 1-benzothiophen-2-ylboronic acid. With the molecular formula of C8H7BO2S, its product categories are Heterocycles; API Intermediates; Boronic Acid; Organoborons; B (Classes of Boron Compounds); Boronic Acids. The CAS registry number of this chemical is 98437-23-1. In addition, this chemical should be sealed in the cool and dry place, away from oxides.
Other characteristics of the Boronic acid, B-benzo[b]thien-2-yl- can be summarised as followings: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 404.45; (6)ACD/BCF (pH 7.4): 116.63; (7)ACD/KOC (pH 5.5): 2533.09; (8)ACD/KOC (pH 7.4): 730.43; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.7 Å2; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 48.98 cm3; (15)Molar Volume: 131.3 cm3; (16)Polarizability: 19.41×10-24cm3; (17)Surface Tension: 57.3 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 189.8 °C; (20)Enthalpy of Vaporization: 67.46 kJ/mol; (21)Boiling Point: 390.2 °C at 760 mmHg; (22)Vapour Pressure: 8.67E-07 mmHg at 25°C.
Uses of this chemical: The Boronic acid, B-benzo[b]thien-2-yl- could react with 1-[2-(4-bromo-phenoxy)-ethyl]-pyrrolidine, and obtain the 2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}benzo[b]thiophene. This reaction needs the reagent of Pd(PPh3)4, 2N aq. Na2CO3. The yield is 38 %.
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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)c2sc1ccccc1c2
2.InChI: InChI=1/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
3.InChIKey: YNCYPMUJDDXIRH-UHFFFAOYAR