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| CAS No.: | 177735-28-3 |
|---|---|
| Name: | 2,5-Dichlorothiophene-3-boronic acid |
| Molecular Structure: | |
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| Formula: | C4H3BCl2O2S |
| Molecular Weight: | 196.85 |
| Synonyms: | Boronicacid, (2,5-dichloro-3-thienyl)- (9CI);(2,5-Dichlorothiophen-3-yl)dihydroxyborane; |
| Density: | 1.64 g/cm3 |
| Boiling Point: | 345.9 °C at 760 mmHg |
| Flash Point: | 163 °C |
| PSA: | 68.70000 |
| LogP: | 0.73470 |
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Specification
This chemical is called Boronic acid,B-(2,5-dichloro-3-thienyl)-, and its systematic name is (2,5-Dichlorothiophen-3-yl)boronic acid. With the molecular formula of C4H3BCl2O2S, its molecular weight is 196.85. The CAS registry number of the chemical is 177735-28-3.
Other characteristics of Boronic acid,B-(2,5-dichloro-3-thienyl)- can be summarised as followings: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 50.98; (6)ACD/BCF (pH 7.4): 14.51; (7)ACD/KOC (pH 5.5): 575.11; (8)ACD/KOC (pH 7.4): 163.65; (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: 1.604; (14)Molar Refractivity: 41.08 cm3; (15)Molar Volume: 119.4 cm3; (16)Polarizability: 16.28×10-24cm3; (17)Surface Tension: 58.9 dyne/cm; (18)Density: 1.64 g/cm3; (19)Flash Point: 163 °C; (20)Enthalpy of Vaporization: 62.27 kJ/mol; (21)Boiling Point: 345.9 °C at 760 mmHg; (22)Vapour Pressure: 2.27E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1cc(B(O)O)c(Cl)s1
2.InChI: InChI=1/C4H3BCl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1,8-9H
3.InChIKey: UAAPRNJFCCPYBD-UHFFFAOYAB
4.Std. InChI: InChI=1S/C4H3BCl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1,8-9H
5.Std. InChIKey: UAAPRNJFCCPYBD-UHFFFAOYSA-N