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844891-01-6

Basic Information
CAS No.: 844891-01-6
Name: ISOQUINOLINE-4-BORONIC ACID 2,2-DIMETHYLPROPANEDIOL-1,3 CYCLIC ESTER
Molecular Structure:
Molecular Structure of 844891-01-6 (ISOQUINOLINE-4-BORONIC ACID 2,2-DIMETHYLPROPANEDIOL-1,3 CYCLIC ESTER)
Formula: C14H16BNO2
Molecular Weight: 241.09
Synonyms: 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)isoquinoline;
Density: 1.12 g/cm3
Melting Point: 123 °C
Boiling Point: 409.2 °C at 760 mmHg
Flash Point: 201.3 °C
Hazard Symbols: IrritantXi
Risk Codes: 20/21/22
Safety: 36/37
PSA: 31.35000
LogP: 2.00300
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Specification

The CAS register number of 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)isoquinoline is 844891-01-6. It also can be called as Isoquinoline,4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)- and the systematic name about this chemical is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)isoquinoline. The molecular formula about this chemical is C14H16BNO2 and molecular weight is 241.09.

Physical properties about 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)isoquinoline are: (1)#H bond acceptors: 3; (2)#Freely Rotating Bonds: 1; (3)Polar Surface Area: 31.35Å2; (4)Index of Refraction: 1.566; (5)Molar Refractivity: 70.17 cm3; (6)Molar Volume: 215 cm3; (7)Polarizability: 27.82x10-24cm3; (8)Surface Tension: 41.5 dyne/cm; (9)Enthalpy of Vaporization: 63.56 kJ/mol; (10)Boiling Point: 409.2 °C at 760 mmHg; (11)Vapour Pressure: 1.57E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1B(OCC(C)(C)C1)c3c2ccccc2cnc3
(2)InChI: InChI=1/C14H16BNO2/c1-14(2)9-17-15(18-10-14)13-8-16-7-11-5-3-4-6-12(11)13/h3-8H,9-10H2,1-2H3
(3)InChIKey: AQEZCUCPPAKCLQ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C14H16BNO2/c1-14(2)9-17-15(18-10-14)13-8-16-7-11-5-3-4-6-12(11)13/h3-8H,9-10H2,1-2H3
(5)Std. InChIKey: AQEZCUCPPAKCLQ-UHFFFAOYSA-N