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| CAS No.: | 128312-11-8 |
|---|---|
| Name: | 3-(Methylthio)phenylboronic acid |
| Molecular Structure: | |
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| Formula: | C7H9BO2S |
| Molecular Weight: | 168.024 |
| Synonyms: | Boronicacid, [3-(methylthio)phenyl]- (9CI);3-(Methylthio)benzeneboronic acid;3-(Methylthio)phenylboronic acid;3-Methylthiophenylboronic acid; |
| EINECS: | 677-512-1 |
| Density: | 1.22 g/cm3 |
| Melting Point: | 160-162 °C(lit.) |
| Boiling Point: | 342.5 °C at 760 mmHg |
| Flash Point: | 160.9 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36-7/9 |
| PSA: | 65.76000 |
| LogP: | 0.08830 |
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Specification
The CAS registry number of 3-(Methylthio)phenylboronic acid is 128312-11-8. In addition, the molecular formula is C7H9BO2S and the molecular weight is 168.02. It is also called boronic acid, B-[3-(methylthio)phenyl]-. What's more, it is a kind of white crystalline powder which can be used as a intermediate in organic synthesis.
Physical properties about 3-(Methylthio)phenylboronic acid are: (1)ACD/LogP: 2.08; (2)ACD/LogD (pH 5.5): 2.07; (3)ACD/LogD (pH 7.4): 1.98; (4)ACD/BCF (pH 5.5): 22.18; (5)ACD/BCF (pH 7.4): 17.84; (6)ACD/KOC (pH 5.5): 319.61; (7)ACD/KOC (pH 7.4): 257.17; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 43.76 Å2; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 45.92 cm3; (14)Molar Volume: 137.3 cm3; (15)Polarizability: 18.2 ×10-24cm3; (16)Surface Tension: 48.5 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 160.9 °C; (19)Enthalpy of Vaporization: 61.87 kJ/mol; (20)Boiling Point: 342.5 °C at 760 mmHg; (21)Vapour Pressure: 2.88E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When store it, you should keep container tightly closed and in a well-ventilated place.
You can still convert the following datas into molecular structure:
(1)SMILES: S(c1cccc(B(O)O)c1)C
(2)Std. InChI: InChI=1S/C7H9BO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
(3)Std. InChIKey: TYVPOLHSKGEXIH-UHFFFAOYSA-N