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| CAS No.: | 870718-05-1 |
|---|---|
| Name: | 3-ETHYLTHIOPHENYLBORONIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C8H11BO2S |
| Molecular Weight: | 182.051 |
| Synonyms: | Boronic acid, [3-(ethylthio)phenyl]-(9CI);3-Ethylsulfanylphenylboronic acid; |
| Density: | 1.18 g/cm3 |
| Melting Point: | 118-122 °C (lit. ) |
| Boiling Point: | 351.7 °C at 760 mmHg |
| Flash Point: | 166.5 °C |
| Hazard Symbols: |
 F,  Xi
|
| Risk Codes: | 11-37 |
| Safety: | 7/9-16-29-33 |
| PSA: | 65.76000 |
| LogP: | 0.47840 |
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Specification
The Boronic acid, B-[3-(ethylthio)phenyl]-, with the CAS registry number of 870718-05-1, is also known as 3-(Ethylthio)-benzeneboronic acid. It belongs to the product categories of Boronic acids; API Intermediates; Boronic Acid; Aryl; Boronic Acids; Boronic Acids and Derivatives. This chemical's molecular formula is C8H11BO2S and molecular weight is 182.05. What's more, its IUPAC name is (3-Ethylthiophen-2-yl)boronic acid.
Physical properties about Boronic acid, B-[3-(ethylthio)phenyl]- are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 43.76 Å2; (7)Index of Refraction: 1.571; (8)Molar Refractivity: 50.55 cm3; (9)Molar Volume: 153.7 cm3; (10)Polarizability: 20.04×10-24 cm3; (11)Surface Tension: 46.9 dyne/cm; (12)Density: 1.18 g/cm3; (13)Flash Point: 166.5 °C; (14)Enthalpy of Vaporization: 62.94 kJ/mol; (15)Boiling Point: 351.7 °C at 760 mmHg; (16)Melting Point: 118-122 °C (lit. ); (17)Vapour Pressure: 1.5E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to respiratory system. In addition, this chemical may cause inflammation to the skin or other mucous membranes. Besides, this chemical is highly flammable, it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition. What's more, it must be stored in airtight containers and placed in a well-ventilated place.
You can still convert the following datas into molecular structure:
(1) SMILES: S(c1cccc(c1)B(O)O)CC
(2) InChI: InChI=1/C8H11BO2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
(3) InChIKey: CZODYJDCHKOBID-UHFFFAOYAK