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CAS No.: | 591234-14-9 |
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Name: | 5-(Trifluoromethyl)-1H-pyrazole-3-carbaldehyde |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C5H3F3N2O |
Molecular Weight: | 164.02 |
Synonyms: | 3-(Trifluoromethyl)pyrazole-5-carbaldehyde; |
Density: | 1.546 g/cm3 |
Boiling Point: | 258.123 °C at 760 mmHg |
Flash Point: | 109.909 °C |
PSA: | 45.75000 |
LogP: | 1.24100 |
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The 5-(Trifluoromethyl)-1H-pyrazole-3-carbaldehyde, with the CAS registry number 591234-14-9, is also known as 3-(Trifluoromethyl)pyrazole-5-carbaldehyde. This chemical's molecular formula is C5H3F3N2O and molecular weight is 164.02. What's more, its systematic name is 3-(Trifluoromethyl)-1H-pyrazole-5-carbaldehyde.
Physical properties about 5-(Trifluoromethyl)-1H-pyrazole-3-carbaldehyde are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.703; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 2.011; (6)ACD/BCF (pH 7.4): 1.414; (7)ACD/KOC (pH 5.5): 57.302; (8)ACD/KOC (pH 7.4): 40.282; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.75 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 30.51 cm3; (15)Molar Volume: 106.156 cm3; (16)Polarizability: 12.095×10-24 cm3; (17)Surface Tension: 37.841 dyne/cm; (18)Density: 1.546 g/cm3; (19)Flash Point: 109.909 °C; (20)Enthalpy of Vaporization: 49.571 kJ/mol; (21)Boiling Point: 258.123 °C at 760 mmHg; (22)Vapour Pressure: 0.014 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1c([nH]nc1C(F)(F)F)C=O
(2) InChI: InChI=1/C5H3F3N2O/c6-5(7,8)4-1-3(2-11)9-10-4/h1-2H,(H,9,10)
(3) InChIKey: ILVBFKAVWNSXGZ-UHFFFAOYAX