Basic Information | Post buying leads | Suppliers |
Name |
Boronic acid,B-[1-(phenylmethyl)-1H-pyrazol-4-yl]- |
EINECS | N/A |
CAS No. | 852362-22-2 | Density | 1.17 g/cm3 |
PSA | 58.28000 | LogP | -0.38880 |
Solubility | N/A | Melting Point |
76-81℃ |
Formula | C10H11BN2O2 | Boiling Point | 438.4 °C at 760 mmHg |
Molecular Weight | 202.021 | Flash Point | 219 °C |
Transport Information | N/A | Appearance | White solid |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Boronicacid, [1-(phenylmethyl)-1H-pyrazol-4-yl]- (9CI);(1-Benzyl-1H-pyrazol-4-yl)boronic acid;1H-Pyrazole-1-benzyl-4-boronic acid; |
The IUPAC name of Boronic acid,B-[1-(phenylmethyl)-1H-pyrazol-4-yl]- is (1-benzylpyrazol-4-yl)boronic acid. With the CAS registry number 852362-22-2, it is also named as (1-Benzyl-1H-pyrazol-4-yl)boronic acid. The product's categories are Heterocyclic Compounds; Boronic Acid; Organoborons; Pyrazole. Besides, it is white solid, which should be stored in closed, cool, dry place. In addition, its molecular formula is C10H11BN2O2 and its molecular weight is 202.02.
The other characteristics of Boronic acid,B-[1-(phenylmethyl)-1H-pyrazol-4-yl]- can be summarized as: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.14; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 4.26; (6)ACD/BCF (pH 7.4): 1.14; (7)ACD/KOC (pH 5.5): 97.21; (8)ACD/KOC (pH 7.4): 26.02; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 36.28 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 57.08 cm3; (15)Molar Volume: 171.5 cm3; (16)Polarizability: 22.62×10-24cm3; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 219 °C; (20)Enthalpy of Vaporization: 73.28 kJ/mol; (21)Boiling Point: 438.4 °C at 760 mmHg; (22)Vapour Pressure: 1.84E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: OB(O)c1cnn(c1)Cc2ccccc2
(2)InChI: InChI=1/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2
(3)InChIKey: JXNAIAOHYPDQQC-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2
(5)Std. InChIKey: JXNAIAOHYPDQQC-UHFFFAOYSA-N