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| CAS No.: | 113893-08-6 |
|---|---|
| Name: | Benzothiophene-3-boronic acid |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H7BO2S |
| Molecular Weight: | 178.019 |
| Synonyms: | Boronicacid, benzo[b]thien-3-yl- (9CI);(Benzo[b]thien-3-yl)boronic acid;(Benzo[b]thiophen-3-yl)boronic acid;(Benzothiophen-3-yl)boronic acid;(Benzothiophene-3-yl)boronic acid;Benzothien-3-ylboronic acid;Thianaphthen-3-ylboronic acid; |
| Density: | 1.355 g/cm3 |
| Melting Point: | 225-230 °C(lit.) |
| Boiling Point: | 390.207 °C at 760 mmHg |
| Flash Point: | 189.791 °C |
| Appearance: | off-white solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 68.70000 |
| LogP: | 0.58110 |
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Specification
The Benzothiophene-3-boronic acid is an solid organic compound with the formula C8H7BO2S. The IUPAC name of this chemical is 1-benzothiophen-3-ylboronic acid. With the CAS registry number 113893-08-6, it is also named as Thianaphthene-3-boronic acid; and1-Benzothiophen-3-ylboronic acid. The product categories are Blocks; Boronic Acids and Derivatives; Heteroaryl.
Physical properties about this chemical are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 416.92; (6)ACD/BCF (pH 7.4): 370.28; (7)ACD/KOC (pH 5.5): 2611.2; (8)ACD/KOC (pH 7.4): 2319.1; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.668; (13)Molar Refractivity: 48.98 cm3; (14)Molar Volume: 131.3 cm3; (15)Surface Tension: 57.3 dyne/cm; (16) Density: 1.35 g/cm3; (17)Flash Point: 189.8 °C; (18)Enthalpy of Vaporization: 67.46 kJ/mol; (19)Boiling Point: 390.2 °C at 760 mmHg Vapour Pressure: 8.67E-07 mmHg at 25°C .
Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: B(C1=CSC2=CC=CC=C12)(O)O
(2)InChI: InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
(3)InChIKey: QVANIYYVZZLQJP-UHFFFAOYSA-N
The toxicity data is as follows: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and you should wear suitable gloves and eye/face protection.