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166821-88-1
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Basic Information
CAS No.: 166821-88-1
Name: 2-[2-(BROMOMETHYL)PHENYL]-5,5-DIMETHYL-1,3,2-DIOXABORINANE
Molecular Structure:
Molecular Structure of 166821-88-1 (2-[2-(BROMOMETHYL)PHENYL]-5,5-DIMETHYL-1,3,2-DIOXABORINANE)
Formula: C12H16BBrO2
Molecular Weight: 282.973
Synonyms: 2-(Bromomethyl)benzeneboronic acid, neopentyl glycol ester;2-(Bromomethyl)benzeneboronic acid, mono(2,2-dimethylpropyl) ester;
Density: 1.29 g/cm3
Boiling Point: 368.6 °C at 760 mmHg
Flash Point: 176.7 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 18.46000
LogP: 2.34970
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Specification

The 1,3,2-Dioxaborinane, 2-[2-(bromomethyl)phenyl]-5,5-dimethyl- with CAS registry number of 166821-88-1 is also known as 2-(Bromomethyl)benzeneboronic acid, neopentyl glycol ester. The systematic name is 2-[2-(Bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane. In addition, the formula is C12H16BBrO2 and the molecular weight is 282.97. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 1,3,2-Dioxaborinane, 2-[2-(bromomethyl)phenyl]-5,5-dimethyl- are: (1)#H bond acceptors: 2; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 18.46Å2; (5)Index of Refraction: 1.528; (6)Molar Refractivity: 67.17 cm3; (7)Molar Volume: 217.8 cm3; (8)Polarizability: 26.62×10-24cm3; (9)Surface Tension: 36.8 dyne/cm; (10)Density: 1.29 g/cm3; (11)Flash Point: 176.7 °C; (12)Enthalpy of Vaporization: 59.11 kJ/mol; (13)Boiling Point: 368.6 °C at 760 mmHg; (14)Vapour Pressure: 2.67E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES:BrCc2c(B1OCC(C)(C)CO1)cccc2
2. InChI:InChI=1/C12H16BBrO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,7-9H2,1-2H3
3. InChIKey:KPXRRKYYMYMEKC-UHFFFAOYAP
4. Std. InChI:InChI=1S/C12H16BBrO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,7-9H2,1-2H3
5. Std. InChIKey:KPXRRKYYMYMEKC-UHFFFAOYSA-N