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| CAS No.: | 177734-82-6 |
|---|---|
| Name: | 2-Chlorothiophene-3-boronic acid |
| Molecular Structure: | |
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| Formula: | C4H4BClO2S |
| Molecular Weight: | 162.405 |
| Synonyms: | Boronicacid, (2-chloro-3-thienyl)- (9CI);(2-Chlorothiophen-3-yl)dihydroxyborane; |
| Density: | 1.501 g/cm3 |
| Boiling Point: | 322.723 °C at 760 mmHg |
| Flash Point: | 148.978 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 68.70000 |
| LogP: | 0.08130 |
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Specification
The 2-Chlorothiophene-3-boronic acid, with the CAS registry number 177734-82-6, is also known as Boronic acid, B-(2-chloro-3-thienyl)-. It belongs to the product category of Boronic Acid. This chemical's molecular formula is C4H4BClO2S and molecular weight is 162.40. What's more, its systematic name is called (2-Chloro-3-thienyl)boronic acid.
Physical properties about 2-Chlorothiophene-3-boronic acid are: (1)ACD/LogP: 1.911; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 16.64; (6)ACD/BCF (pH 7.4): 13.06; (7)ACD/KOC (pH 5.5): 260.17; (8)ACD/KOC (pH 7.4): 204.25; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.7 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 36.257 cm3; (15)Molar Volume: 108.183 cm3; (16)Polarizability: 14.373×10-24cm3; (17)Surface Tension: 54.334 dyne/cm; (18)Density: 1.501 g/cm3; (19)Flash Point: 148.978 °C; (20)Enthalpy of Vaporization: 59.603 kJ/mol; (21)Boiling Point: 322.723 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1ccsc1Cl
(2) InChI: InChI=1S/C4H4BClO2S/c6-4-3(5(7)8)1-2-9-4/h1-2,7-8H
(3) InChIKey: JWVLMZZYJOJCTI-UHFFFAOYSA-N