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CAS No.: | 913835-86-6 |
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Name: | 2-CHLORO-5-METHYLPYRIDINE-3-BORONIC ACID 98 |
Molecular Structure: | |
Formula: | C6H7BClNO2 |
Molecular Weight: | 171.3893 |
Synonyms: | Boronicacid, (2-chloro-5-methyl-3-pyridinyl)- (9CI); |
Density: | 1.34 g/cm3 |
Melting Point: | 115-118°C |
Boiling Point: | 373.1 °C at 760 mmHg |
Flash Point: | 179.4 °C |
Hazard Symbols: | Xi |
PSA: | 53.35000 |
LogP: | -0.27680 |
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The 2-chloro-5-methylpyridine-3-boronic acid, with CAS registry number 913835-86-6, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Pyridines. It has the systematic name of (2-chloro-5-methylpyridin-3-yl)boronic acid. This chemical should be kept cold.
Physical properties of 2-chloro-5-methylpyridine-3-boronic acid: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): -0.33; (5)ACD/BCF (pH 5.5): 3.51; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 77.1; (8)ACD/KOC (pH 7.4): 3.1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.35 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 40.53 cm3; (15)Molar Volume: 127.2 cm3; (16)Polarizability: 16.07×10-24cm3; (17)Surface Tension: 52.5 dyne/cm; (18)Enthalpy of Vaporization: 65.44 kJ/mol; (19)Vapour Pressure: 3.16E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ncc(cc1B(O)O)C
(2)InChI: InChI=1/C6H7BClNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3
(3)InChIKey: ZMHWEBDZKPQNHG-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C6H7BClNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3
(5)Std. InChIKey: ZMHWEBDZKPQNHG-UHFFFAOYSA-N