CAS No.852362-22-2,1-BENZYL-1H-PYRAZOLE-4-BORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	852362-22-2
Name:	1-BENZYL-1H-PYRAZOLE-4-BORONIC ACID

Formula:	C₁₀H₁₁BN₂O₂
Molecular Weight:	202.021
Synonyms:	Boronicacid, [1-(phenylmethyl)-1H-pyrazol-4-yl]- (9CI);(1-Benzyl-1H-pyrazol-4-yl)boronic acid;1H-Pyrazole-1-benzyl-4-boronic acid;
Density:	1.17 g/cm³
Melting Point:	76-81℃
Boiling Point:	438.4 °C at 760 mmHg
Flash Point:	219 °C
Appearance:	White solid
Hazard Symbols:	Xi
PSA:	58.28000
LogP:	-0.38880

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Specification

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