3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE

The 1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-phenyl-, with CAS registry number 22042-79-1, belongs to the following product categories: (1)Heterocyclic Compounds; (2)Bases & Related Reagents; (3)Heterocycles; (4)Nucleotides. It has the systematic name of 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde. This chemical is a kind of beige to buff powder. When use this chemical, EINECS is 244-750-9.

Physical properties of 1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-phenyl-: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.41; (6)ACD/BCF (pH 7.4): 43.41; (7)ACD/KOC (pH 5.5): 517.39; (8)ACD/KOC (pH 7.4): 517.39; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 60.24 cm³; (15)Molar Volume: 179.7 cm³; (16)Polarizability: 23.88×10^-24cm³; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 159.4 °C; (20)Enthalpy of Vaporization: 58.35 kJ/mol; (21)Boiling Point: 340 °C at 760 mmHg; (22)Vapour Pressure: 8.84E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-phenyl- irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: O=Cc2c(nn(c1ccccc1)c2C)C
(2)InChI: InChI=1/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3
(3)InChIKey: VOMRTQQGXWPTJK-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3
(5)Std. InChIKey: VOMRTQQGXWPTJK-UHFFFAOYSA-N