3-METHYL-1-PHENYLPYRAZOLE

The 1H-Pyrazole,3-methyl-1-phenyl-, with the CAS registry number 1128-54-7, is also known as 1-Phenyl-3-methylpyrazole. Its EINECS number is 214-438-7. It belongs to the product categories of Imidazoles; Pyrroles; Pyrazoles; Pyrrolidines. This chemical's molecular formula is C₁₀H₁₀N₂ and molecular weight is 158.20. What's more, its IUPAC name is 3-methyl-1-phenylpyrazole.

Physical properties of 1H-Pyrazole,3-methyl-1-phenyl- are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 53.39; (6)ACD/BCF (pH 7.4): 53.39; (7)ACD/KOC (pH 5.5): 599.94; (8)ACD/KOC (pH 7.4): 599.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 50.35 cm³; (15)Molar Volume: 151 cm³; (16)Polarizability: 19.96×10^-24cm³; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.04 g/cm³; (19)Flash Point: 108 °C; (20)Enthalpy of Vaporization: 47.25 kJ/mol; (21)Boiling Point: 255 °C at 760 mmHg; (22)Vapour Pressure: 0.0268 mmHg at 25°C.

Preparation: this chemical can be prepared by N-but-2-enyl-N-phenyl-hydrazine. This reaction will need reagents (PhSe)₂, (NH₄)₂S₂O₈, trifluoromethanesulfonic acid and solvent acetonitrile. The yield is about 76%.

Uses of 1H-Pyrazole,3-methyl-1-phenyl-: it can be used to produce 3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde at the temperature of 90-100 °C. It will need reagent phosporus oxychloride with the reaction time of 3 hours. The yield is about 47%.

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

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(ccn1c2ccccc2)C
(2)Std. InChI: InChI=1S/C10H10N2/c1-9-7-8-12(11-9)10-5-3-2-4-6-10/h2-8H,1H3
(3)Std. InChIKey: RJXLUGSJEMSDPK-UHFFFAOYSA-N