3,5-DIMETHYLPYRAZOLE-1-METHANOL

The 1H-Pyrazole-1-methanol,3,5-dimethyl-, with the CAS registry number 85264-33-1, is also known as 3,5-Dimethyl pyrazole-1-carbinol. It belongs to the product categories of Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyrazoles. Its EINECS number is 286-553-0. This chemical's molecular formula is C₆H₁₀N₂O and molecular weight is 126.16. What's more, its IUPAC name is (3,5-dimethylpyrazol-1-yl)methanol.

Physical properties of 1H-Pyrazole-1-methanol,3,5-dimethyl- are: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.27; (8)ACD/KOC (pH 7.4): 34.33; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.05 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 35.13 cm³; (15)Molar Volume: 111.3 cm³; (16)Polarizability: 13.92×10^-24cm³; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 87.3 °C; (20)Enthalpy of Vaporization: 48.31 kJ/mol; (21)Boiling Point: 220.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0645 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,5-dimethyl-1H-pyrazole and formaldehyde at the temperature of 120°C. The reaction time is 24 hours. The yield is about 96%.

Uses of 1H-Pyrazole-1-methanol,3,5-dimethyl-: it can be used to produce 1-chloromethyl-3,5-dimethyl-1H-pyrazole hydrochloride at the ambient temperature. It will need reagent thionyl chloride and solvent CHCl₃ with the reaction time of 3 hours. The yield is about 98%.

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: OCn1nc(cc1C)C
(2)Std. InChI: InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3
(3)Std. InChIKey: OBENDWOJIFFDLZ-UHFFFAOYSA-N