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| CAS No.: | 499769-96-9 |
|---|---|
| Name: | 1,3-BENZOTHIAZOL-2-YLBORONIC ACID,97% |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C7H6BNO2S |
| Molecular Weight: | 179.007 |
| Synonyms: | Benzothiazol-2-ylboronic acid; |
| Density: | 1.441 g/cm3 |
| Melting Point: | 163.6℃ |
| Boiling Point: | 388.033 °C at 760 mmHg |
| Flash Point: | 188.476 °C |
| Hazard Symbols: | R22:Harmful if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| PSA: | 81.59000 |
| LogP: | -0.02390 |
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Specification
The IUPAC name of 1,3-Benzothiazol-2-ylboronic acid is 1,3-benzothiazol-2-ylboronic acid. With the CAS registry number 499769-96-9, it is also named as Boronic acid,B-2-benzothiazolyl-. The product's category is benzothiazole. Moreover, its molecular formula is C7H6BNO2S and its molecular weight is 179.
The other characteristics of 1,3-Benzothiazol-2-ylboronic acid can be summarized as: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 5; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 73; (7) ACD/KOC (pH 7.4): 1; (8)H bond acceptors: 3; (9)H bond donors: 2; (10)Freely Rotating Bonds: 3; (11)Polar Surface Area: 81.59 Å2; (12)Index of Refraction: 1.677; (13)Molar Refractivity: 46.786 cm3; (14)Molar Volume: 124.225 cm3; (15)Polarizability: 18.547×10-24cm3; (16)Surface Tension: 68.231 dyne/cm; (17)Density: 1.441 g/cm3; (18)Flash Point: 188.476 °C; (19)Enthalpy of Vaporization: 67.206 kJ/mol; (20)Boiling Point: 388.033 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:B(c1nc2ccccc2s1)(O)O
(2)InChI:InChI=1/C7H6BNO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4,10-11H
(3)InChIKey:KQPADKUSNKOJID-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C7H6BNO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4,10-11H
(5)Std. InChIKey:KQPADKUSNKOJID-UHFFFAOYSA-N