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| CAS No.: | 175592-59-3 |
|---|---|
| Name: | 2-Formylthiophene-4-boronic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C5H5BO3S |
| Molecular Weight: | 155.97 |
| Synonyms: | Boronicacid, (5-formyl-3-thienyl)- (9CI);(2-Formylthien-4-yl)boronic acid;5-Formyl-3-thienylboronic acid;5-Formyl-3-thiopheneboronic acid; |
| Density: | 1.412 g/cm3 |
| Melting Point: | 270-272 °C |
| Boiling Point: | 395.084 °C at 760 mmHg |
| Flash Point: | 192.74 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 36/37 |
| PSA: | 85.77000 |
| LogP: | -0.75960 |
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Specification
The 2-Formylthiophene-4-boronic acid with cas registry number of 175592-59-3, belongs to the following product categories: (1)ALDEHYDE; (2)Aldehydes; (3)Azoles; (4)blocks; (5)BoronicAcids; (6)Organoborons; (7)Thiophene. It has the systematic name of (5-formylthiophen-3-yl)boronic acid. And it is also called Boronicacid, (5-formyl-3-thienyl)- (9CI).
Physical properties about this chemical are: (1)ACD/LogP: 0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39; (8)ACD/KOC (pH 7.4): 23; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 85.77 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 36.399 cm3; (15)Molar Volume: 110.453 cm3; (16)Polarizability: 14.43×10-24cm3; (17)Surface Tension: 57.201 dyne/cm; (18)Enthalpy of Vaporization: 68.045 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cc(cs1)B(O)O;
(2)InChI: InChI=1/C5H5BO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H;
(3)InChIKey: ZCUFJAORCNFWOF-UHFFFAOYAY;
(4)Std. InChI: InChI=1S/C5H5BO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H;
(5)Std. InChIKey: ZCUFJAORCNFWOF-UHFFFAOYSA-N