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| CAS No.: | 850568-74-0 |
|---|---|
| Name: | (3-AMINOSULPHONYL)BENZENEBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C6H8BNO4S |
| Molecular Weight: | 201.011 |
| Synonyms: | Boronicacid, [3-(aminosulfonyl)phenyl]- (9CI);[3-(Dimethylsulfamoyl)phenyl]boronic acid;[3-Sulfamoylphenyl]boronic acid;[3-(Aminosulfonyl)phenyl]boronic acid; |
| Density: | 1.53 g/cm3 |
| Melting Point: | 260-266 °C |
| Boiling Point: | 496.9 °C at 760 mmHg |
| Flash Point: | 254.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 109.00000 |
| LogP: | -0.20510 |
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Specification
The Boronic acid,B-[3-(aminosulfonyl)phenyl]-, with the CAS registry number 850568-74-0, is also known as 3-Boronobenzenesulphonamide. It belongs to the product categories of Blocks; BoronicAcids; Sulfonamides. This chemical's molecular formula is C6H8BNO4S and molecular weight is 201.01. What's more, its systematic name is called (3-Sulfamoylphenyl)boronic acid.
Physical properties about Boronic acid,B-[3-(aminosulfonyl)phenyl]- are: (1) # of Rule of 5 Violations: 0; (2) #H bond acceptors: 5; (3) #H bond donors: 4; (4) #Freely Rotating Bonds: 4; (5) Polar Surface Area: 109 Å2; (6) Index of Refraction: 1.617; (7) Molar Refractivity: 45.72 cm3; (8) Molar Volume: 130.5 cm3; (9) Surface Tension: 71.3 dyne/cm; (10) Density: 1.53 g/cm3; (11) Flash Point: 254.3 °C; (12) Enthalpy of Vaporization: 80.53 kJ/mol; (13) Boiling Point: 496.9 °C at 760 mmHg; (14) Vapour Pressure: 1.09E-10 mmHg at 25°C; (15) Melting Point: 260-266 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system, skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1cccc(c1)S(=O)(=O)N)(O)O
(2) InChI: InChI=1/C6H8BNO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,(H2,8,11,12)
(3) InChIKey: PMNJSWJJYWZLHU-UHFFFAOYAR