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1088496-42-7

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Basic Information
CAS No.: 1088496-42-7
Name: 6-(2-Hydroxypropan-2-yl)pyridin-3-ylboronic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 1088496-42-7 (6-(2-Hydroxypropan-2-yl)pyridin-3-ylboronic acid)
Formula: C8H12BNO3
Molecular Weight: 180.999
Synonyms: [6-(1-Hydroxy-1-methyl-ethyl)-3-pyridyl]boronic acid;
Density: 1.231 g/cm3
Boiling Point: 371.111 °C at 760 mmHg
Flash Point: 178.242 °C
PSA: 73.58000
LogP: -1.01120
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Specification

The CAS registry number of 6-(2-Hydroxypropan-2-yl)pyridin-3-ylboronic acid is 1088496-42-7. The molecular formula of it is C8H12BNO3 and molecular weight is 180.9968. Its systematic name is called [6-(1-Hydroxy-1-methyl-ethyl)-3-pyridyl]boronic acid.

Physical properties about this chemical are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 26.688; (7)ACD/KOC (pH 7.4): 2.155; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.545; (12)Molar Refractivity: 46.515 cm3; (13)Molar Volume: 147.031 cm3; (14)Surface Tension: 54.215 dyne/cm; (15)Density: 1.231 g/cm3; (16)Flash Point: 178.242 °C; (17)Enthalpy of Vaporization: 65.208 kJ/mol; (18)Boiling Point: 371.111 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(nc1)C(C)(C)O)(O)O
(2)InChI: InChI=1/C8H12BNO3/c1-8(2,11)7-4-3-6(5-10-7)9(12)13/h3-5,11-13H,1-2H3
(3)InChIKey: HQNCOBIVRYULKH-UHFFFAOYAQ