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CAS No.: | 899438-92-7 |
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Name: | 6-Isoquinolinyl-boronic acid |
Molecular Structure: | |
Formula: | C9H8BNO2 |
Molecular Weight: | 172.979 |
Synonyms: | Boronicacid, 6-isoquinolinyl- (9CI);[Isoquinolin-6-yl]boronic acid; |
EINECS: | -0 |
Density: | 1.28 g/cm3 |
Boiling Point: | 419.1 °C at 760 mmHg |
Flash Point: | 207.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26 |
PSA: | 53.35000 |
LogP: | -0.08540 |
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The 6-Isoquinolinyl-boronic acid, with CAS registry number 899438-92-7, belongs to the following product categories: (1)Isoquinoline; (2)Organoborons. It has the systematic name of 6-isoquinolylboronic acid. Its molecular weight is 172.9763. And the chemical formula of this chemical is C9H8BNO2.
Physical properties of 6-Isoquinolinyl-boronic acid: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 53.35 Å2; (9)Index of Refraction: 1.644; (10)Molar Refractivity: 48.64 cm3; (11)Molar Volume: 134.2 cm3; (12)Polarizability: 19.28×10-24cm3; (13)Surface Tension: 59.1 dyne/cm; (14)Density: 1.28 g/cm3; (15)Flash Point: 207.3 °C; (16)Enthalpy of Vaporization: 70.93 kJ/mol; (17)Boiling Point: 419.1 °C at 760 mmHg; (18)Vapour Pressure: 8.96E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc2cnccc2c1)(O)O
(2)InChI: InChI=1/C9H8BNO2/c12-10(13)9-2-1-8-6-11-4-3-7(8)5-9/h1-6,12-13H
(3)InChIKey: OBUOMTRFSCUDKS-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H8BNO2/c12-10(13)9-2-1-8-6-11-4-3-7(8)5-9/h1-6,12-13H
(5)Std. InChIKey: OBUOMTRFSCUDKS-UHFFFAOYSA-N