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| CAS No.: | 221037-98-5 |
|---|---|
| Name: | 3-Iodophenylboronic acid |
| Molecular Structure: | |
|
|
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| Formula: | C6H6BIO2 |
| Molecular Weight: | 247.828 |
| Synonyms: | Boronicacid, (3-iodophenyl)- (9CI); |
| Density: | 1.95 g/cm3 |
| Melting Point: | 195-197 °C |
| Boiling Point: | 358.8 °C at 760 mmHg |
| Flash Point: | 170.8 °C |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 40.46000 |
| LogP: | -0.02900 |
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Specification
The systematic name of 3-Iodophenylboronic acid is (3-iodophenyl)boronic acid. With the CAS registry number 221037-98-5, it is also named as Boronic acid, B-(3-iodophenyl)-. The product's categories are Aryl; Boronic Acids; Boronic Acids and Derivatives. It is white to light yellow crystal powder which should be sealed in the cool and dry place with the temperature of 0-6 °C.
The other characteristics of 3-Iodophenylboronic acid can be summarized as: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 57.42; (6)ACD/BCF (pH 7.4): 37.74; (7)ACD/KOC (pH 5.5): 630.84; (8)ACD/KOC (pH 7.4): 414.62; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 46.21 cm3; (15)Molar Volume: 126.7 cm3; (16)Polarizability: 18.31×10-24 cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.95 g/cm3; (19)Flash Point: 170.8 °C; (20)Enthalpy of Vaporization: 63.77 kJ/mol; (21)Boiling Point: 358.8 °C at 760 mmHg; (22)Vapour Pressure: 8.99E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Ic1cccc(B(O)O)c1
2. InChI:InChI=1/C6H6BIO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
3. InChIKey:REEUXWXIMNEIIN-UHFFFAOYAY