1-PHENYLPYRAZOLE

The CAS register number of 1-Phenylpyrazole is 1126-00-7. It also can be called as 1-Phenyl-1H-pyrazole and the IUPAC name about this chemical is 1-phenylpyrazole. It belongs to the following product categories, such as Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines, Heterocyclic Compounds, Building Blocks, Heterocyclic Building Blocks, Pyrazoles and so on.

Physical properties about 1-Phenylpyrazole are: (1)ACD/LogP:2.12; (2)ACD/LogD (pH 5.5):2.12; (3)ACD/LogD (pH 7.4):2.12; (4)ACD/BCF (pH 5.5):23.87; (5)ACD/BCF (pH 7.4):23.87; (6)ACD/KOC (pH 5.5):337.18; (7)ACD/KOC (pH 7.4):337.18; (8)#H bond acceptors:2; (9)#Freely Rotating Bonds:1; (10)Polar Surface Area:17.82Ų; (11)Index of Refraction:1.591; (12)Molar Refractivity:45.93 cm³; (13)Molar Volume:135.7 cm³; (14)Polarizability:18.2x10^-24cm³; (15)Surface Tension:42.2 dyne/cm; (16)Enthalpy of Vaporization:46.83 kJ/mol; (17)Boiling Point:250.7 °C at 760 mmHg; (18)Vapour Pressure:0.0338 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-phenyl-2H-pyrazole-3,4-dicarboxylic acid. The reaction time is 13 hour(s) with reaction temperature of 200 - 230 ℃. The yield is about 91%.

Uses of 1-Phenylpyrazole: it can be used to produce 2'-pyrazol-1-yl-biphenyl-3-carboxylic acid methyl ester with 3-iodo-benzoic acid methyl ester at temperature of 130 ℃. This reaction will need reagent AgOAc, acetic acid and catalyst Pd(OAc)₂ with reaction time of 160 hour(s). The yield is about 59%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: n1cccn1c2ccccc2
(2)InChI: InChI=1/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
(3)InChIKey: WITMXBRCQWOZPX-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
(5)Std. InChIKey: WITMXBRCQWOZPX-UHFFFAOYSA-N