-
Name
(3-ISOCYANATO)BENZENEBORONIC ACID, PINACOL ESTER
- EINECS
- CAS No. 787591-43-9
- Article Data3
- CAS DataBase
- Density 1.05 g/cm3
- Solubility
- Melting Point 32-36 °C
- Formula C13H16BNO3
- Boiling Point 345.6 °C at 760 mmHg
- Molecular Weight 245.086
- Flash Point 162.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
-
Hazard Symbols
C,
T
- Synonyms 2-(3-Isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;
- PSA 47.89000
- LogP 1.95310
1,3,2-Dioxaborolane,2-(3-isocyanatophenyl)-4,4,5,5-tetramethyl- Specification
The 1,3,2-Dioxaborolane,2-(3-isocyanatophenyl)-4,4,5,5-tetramethyl-, with the CAS registry number 787591-43-9, is also known as 3-Isocyanatobenzeneboronic acid, pinacol ester. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C13H16BNO3 and molecular weight is 245.08. What's more, its systematic name is called 2-(3-Isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane. When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contact and at low levels cause damage to health.
Physical properties about 1,3,2-Dioxaborolane,2-(3-isocyanatophenyl)-4,4,5,5-tetramethyl- are: (1)#H bond acceptors: 4; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 47.89 Å2; (5)Index of Refraction: 1.508; (6)Molar Refractivity: 69.2 cm3; (7)Molar Volume: 232 cm3; (8)Surface Tension: 34.5 dyne/cm; (9)Density: 1.05 g/cm3; (10)Flash Point: 162.8 °C; (11)Enthalpy of Vaporization: 58.97 kJ/mol; (12)Boiling Point: 345.6 °C at 760 mmHg; (13)Vapour Pressure: 6.09E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: B1(OC(C(O1)(C)C)(C)C)c2cccc(c2)N=C=O
(2) InChI: InChI=1/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11(8-10)15-9-16/h5-8H,1-4H3
(3) InChIKey: VSAATWKRRDGVOD-UHFFFAOYAM
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