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| CAS No.: | 173999-18-3 |
|---|---|
| Name: | 5-Methylpyridine-3-boronic acid |
| Article Data: | 2 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C6H8BNO2 |
| Molecular Weight: | 136.946 |
| Synonyms: | Boronicacid, (5-methyl-3-pyridinyl)- (9CI);(3-Methyl-5-pyridyl)boronic acid;(5-Methylpyridin-3-yl)boronic acid;Boronic acid, B-(5-methyl-3-pyridinyl)-; |
| Density: | 1.18 g/cm3 |
| Melting Point: | >300℃ |
| Boiling Point: | 331.9 °C at 760 mmHg |
| Flash Point: | 154.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 26-39 |
| PSA: | 53.35000 |
| LogP: | -0.93020 |
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Specification
The Boronic acid,B-(5-methyl-3-pyridinyl)-, with the CAS registry number 173999-18-3, has the systematic name and IUPAC name of (5-methylpyridin-3-yl)boronic acid. It belongs to the following product categories: Pyridine; Blocks; Boronic Acids; Pyridines; Boronic Acid; Organoborons. And the molecular formula of the chemical is C6H8BNO2.
The characteristics of Boronic acid,B-(5-methyl-3-pyridinyl)- are as followings: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1.2; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 36.77; (8)ACD/KOC (pH 7.4): 2.56; (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: 1.527; (14)Molar Refractivity: 35.71 cm3; (15)Molar Volume: 116 cm3; (16)Polarizability: 14.15×10-24cm3; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 154.5 °C; (20)Enthalpy of Vaporization: 60.65 kJ/mol; (21)Boiling Point: 331.9 °C at 760 mmHg; (22)Vapour Pressure: 6.03E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OB(O)c1cncc(c1)C
(2)InChI: InChI=1/C6H8BNO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4,9-10H,1H3
(3)InChIKey: REONQWGHSQHTAC-UHFFFAOYAO