Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
1-Methyl-1H-pyrazole-4-boronic acid |
EINECS | N/A |
CAS No. | 847818-55-7 | Density | 1.23 g/cm3 |
PSA | 58.28000 | LogP | -1.90010 |
Solubility | N/A | Melting Point |
N/A |
Formula | C4H7BN2O2 | Boiling Point | 323 °C at 760 mmHg |
Molecular Weight | 125.923 | Flash Point | 149.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Boronic acid,(1-methyl-1H-pyrazol-4-yl)- (9CI);(1-Methyl-1H-pyrazol-4-yl)boronic acid;(1-Methyl-4-pyrazolyl)boronic acid; |
Article Data | 6 |
The1-Methyl-1H-pyrazole-4-boronic acid, with the CAS registry number 847818-55-7, has the IUPAC name (1-methylpyrazol-4-yl)boronic acid. Its molecular formula is C4H7BN2O2 and its molecular weight is 125.92. Additionally, its product categories are Pyrazole Series; Boronic Acids & Esters; Pyrazoles & Triazoles; Boronic Acids & Esters; Pyrazoles & Triazoles.
Other characteristics of the 1-Methyl-1H-pyrazole-4-boronic acid can be summarised as followings: (1)ACD/LogP: -0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): -1.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.93; (8)ACD/KOC (pH 7.4): 3.67; (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: 12.6×10-24cm3; (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)c1cnn(c1)C
2.InChI: InChI=1/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3
3.InChIKey: RYGOBSYXIIUFOR-UHFFFAOYAC