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1H-Pyrazole,3-methyl-1-phenyl-

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Name

1H-Pyrazole,3-methyl-1-phenyl-

EINECS 214-438-7
CAS No. 1128-54-7 Density 1.04 g/cm3
PSA 17.82000 LogP 2.18070
Solubility Insoluble in water. Melting Point 34-36 °C(lit.)
Formula C10H10N2 Boiling Point 255 °C at 760 mmHg
Molecular Weight 158.203 Flash Point 108 °C
Transport Information N/A Appearance White crystals
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1128-54-7 (3-METHYL-1-PHENYLPYRAZOLE) Hazard Symbols IrritantXi
Synonyms

Pyrazole, 3-methyl-1-phenyl-;3-Methyl-1-phenyl-1H-pyrazole;3-Methyl-1-phenylpyrazole;1-Phenyl-3-methylpyrazole;

Article Data 83

1H-Pyrazole,3-methyl-1-phenyl- Specification

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%.

1H-Pyrazole,3-methyl-1-phenyl- can be prepared by N-but-2-enyl-N-phenyl-hydrazine

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%.

Uses of 1H-Pyrazole,3-methyl-1-phenyl- can be used to produce 3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde at the temperature of 90-100 °C

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

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