Name: 1-(3-METHYLBUTYL)-1H-PYRAZOLE-4-BORONIC ACID
SKU: 847818-58-0

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Basic Information

Molecular Structure:
CAS No.:	847818-58-0
Name:	1-(3-METHYLBUTYL)-1H-PYRAZOLE-4-BORONIC ACID

Formula:	C₈H₁₅BN₂O₂
Molecular Weight:	182.03
Synonyms:	Boronicacid, [1-(3-methylbutyl)-1H-pyrazol-4-yl]- (9CI);[1-(3-Methylbutyl)pyrazol-4-yl]boronic acid;
Density:	1.09 g/cm³
Boiling Point:	342.1 °C at 760 mmHg
Flash Point:	160.7 °C
Risk Codes:	20/21/22
Safety:	23-36/37/39
PSA:	58.28000
LogP:	-0.39100

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Specification

The CAS registry number of Boronic acid,B-[1-(3-methylbutyl)-1H-pyrazol-4-yl]- is 847818-58-0. The IUPAC name is [1-(3-methylbutyl)pyrazol-4-yl]boronic acid. In addition, the molecular formula is C₈H₁₅BN₂O₂ and the molecular weight is 182.03. What's more, it should be stored in a cool and dry place.

Physical properties about Boronic acid,B-[1-(3-methylbutyl)-1H-pyrazol-4-yl]- are: (1)ACD/LogP: 1.48; (2)ACD/LogD (pH 5.5): 1.47; (3)ACD/LogD (pH 7.4): 0.91; (4)ACD/BCF (pH 5.5): 7.59; (5)ACD/BCF (pH 7.4): 2.13; (6)ACD/KOC (pH 5.5): 147.05; (7)ACD/KOC (pH 7.4): 41.29; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 36.28 Å²; (12)Index of Refraction: 1.514; (13)Molar Refractivity: 50.04 cm³; (14)Molar Volume: 166.1 cm³; (15)Polarizability: 19.83 ×10^-24cm³; (16)Surface Tension: 37.4 dyne/cm; (17)Density: 1.09 g/cm³; (18)Flash Point: 160.7 °C; (19)Enthalpy of Vaporization: 61.83 kJ/mol; (20)Boiling Point: 342.1 °C at 760 mmHg; (21)Vapour Pressure: 2.96E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing, gloves and eye/face protection. And you should not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).

You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1cnn(c1)CCC(C)C
(2)InChI: InChI=1/C8H15BN2O2/c1-7(2)3-4-11-6-8(5-10-11)9(12)13/h5-7,12-13H,3-4H2,1-2H3
(3)InChIKey: RFMLXEBQNNMUHX-UHFFFAOYAO