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CAS No.: | 720702-41-0 |
---|---|
Name: | (1-Methyl-1H-pyrazol-5-yl)-boronic acid |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C4H7BN2O2 |
Molecular Weight: | 125.923 |
Synonyms: | 1-Methyl-pyrazole-5-boronic acid; |
Density: | 1.23 g/cm3 |
Boiling Point: | 323 °C at 760 mmHg |
Flash Point: | 149.1 °C |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 58.28000 |
LogP: | -1.90010 |
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The Boronic acid, (1-methyl-1H-pyrazol-5-yl)-, with the CAS registry number 720702-41-0, is also known as 1-Methyl-pyrazole-5-boronic acid. This chemical's molecular formula is C4H7BN2O2 and molecular weight is 125.922. What's more, its IUPAC name is (2-Methylpyrazol-3-yl)boronic acid.
Physical properties about Boronic acid, (1-methyl-1H-pyrazol-5-yl)-are: (1)ACD/LogP: -0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.47; (4)CD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.22; (8)ACD/KOC (pH 7.4): 7.33; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 36.28 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 31.78 cm3; (15)Molar Volume: 102.3 cm3; (16)Polarizability: 12.6×10-24 cm3; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 149.1 °C; (20)Enthalpy of Vaporization: 59.63 kJ/mol; (21)Boiling Point: 323 °C at 760 mmHg; (22)Vapour Pressure: 0.000111 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1ccnn1C
(2) InChI: InChI=1/C4H7BN2O2/c1-7-4(5(8)9)2-3-6-7/h2-3,8-9H,1H3
(3) InChIKey: MGNBKNBEZGLHNF-UHFFFAOYAI