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| CAS No.: | 166386-48-7 |
|---|---|
| Name: | 4-(METHANESULFINYL)BENZENEBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C7H9BO3S |
| Molecular Weight: | 184.024 |
| Synonyms: | Boronicacid, [4-(methylsulfinyl)phenyl]- (9CI);4-(Methylsulfinyl)benzeneboronic acid;4-Methylsulfinylphenylboronic acid; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 178-180°C |
| Boiling Point: | 416.8 °C at 760 mmHg |
| Flash Point: | 205.9 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 76.74000 |
| LogP: | -0.03050 |
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Specification
This chemical is called 4-(Methylsulfinyl)phenyl]boronic acid, and its CAS registry number is 166386-48-7. With the molecular formula of C7H9BO3S, its product category is Boronic acids. In addition, this chemical should be sealed in the cool and dry plcace, away from oxides.
Other characteristics of the [4-(Methylsulfinyl)phenyl]boronic acid can be summarised as followings: (1)ACD/LogP: -0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.08; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.45; (8)ACD/KOC (pH 7.4): 14.59; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.74 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 46.78 cm3; (15)Molar Volume: 133.8 cm3; (16)Polarizability: 18.54×10-24cm3; (17)Surface Tension: 67 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 205.9 °C; (20)Enthalpy of Vaporization: 70.65 kJ/mol; (21)Boiling Point: 416.8 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-07 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=S(c1ccc(B(O)O)cc1)C
2.InChI: InChI=1/C7H9BO3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
3.InChIKey: YOTGALZTDVXUKZ-UHFFFAOYAX