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848841-48-5

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Basic Information
CAS No.: 848841-48-5
Name: 1-Chloro-4-isoquinolinyl boronic acid
Molecular Structure:
Molecular Structure of 848841-48-5 (1-Chloro-4-isoquinolinyl boronic acid)
Formula: C9H7BClNO2
Molecular Weight: 207.424
Synonyms: (1-Chloroisoquinolin-4-yl)boronic acid;
Density: 1.428 g/cm3
Boiling Point: 442.348 °C at 760 mmHg
Flash Point: 221.324 °C
PSA: 53.35000
LogP: 0.56800
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Specification

The 1-Chloro-4-isoquinolinyl boronic acid, with the CAS registry number 848841-48-5, is also known as (1-Chloro-4-isoquinolyl)boronic acid. This chemical's molecular formula is C9H7BClNO2 and molecular weight is 207.4214. What's more, its IUPAC name is called (1-Chloroisoquinolin-4-yl)boronic acid.

Physical properties about 1-Chloro-4-isoquinolinyl boronic acid are: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.693; (4)ACD/LogD (pH 7.4): 0.372; (5)ACD/BCF (pH 5.5): 10.614; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 173.648; (8)ACD/KOC (pH 7.4): 8.29; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.35 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 53.472 cm3; (15)Molar Volume: 145.299 cm3; (16)Polarizability: 21.198×10-24 cm3 (17)Surface Tension: 62.964 dyne/cm; (18)Density: 1.428 g/cm3; (19)Flash Point: 221.324 °C; (20)Enthalpy of Vaporization: 73.755 kJ/mol; (21)Boiling Point: 442.348 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: B(c1cnc(c2c1cccc2)Cl)(O)O
(2) InChI: InChI=1/C9H7BClNO2/c11-9-7-4-2-1-3-6(7)8(5-12-9)10(13)14/h1-5,13-14H
(3) InChIKey: LIQWKDFYRGYBQH-UHFFFAOYAD