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CAS No.: | 63874-95-3 |
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Name: | 1-Benzyl-1H-pyrazole-4-carbaldehyde |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C11H10N2O |
Molecular Weight: | 186.213 |
Synonyms: | 1-Benzyl-4-pyrazolecarboxaldehyde;1-Benzyl-1H-pyrazole-4-carbaldehyde; |
Density: | 1.12 g/cm3 |
Melting Point: | 44.0 to 48.0 °C |
Boiling Point: | 360.9 °C at 760 mmHg |
Flash Point: | 172.1 °C |
PSA: | 34.89000 |
LogP: | 1.74390 |
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The IUPAC name of 1-Benzyl-1H-pyrazole-4-carbaldehyde is 1-benzylpyrazole-4-carbaldehyde. With the CAS registry number 63874-95-3, it is also named as 1H-Pyrazole-4-carboxaldehyde,1-(phenylmethyl)-. The product's category is Heterocyclic Building Blocks. In addition, its molecular formula is C11H10N2O and molecular weight is 186.21.
The other characteristics of 1-Benzyl-1H-pyrazole-4-carbaldehyde can be summarized as: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 4.82; (6)ACD/BCF (pH 7.4): 4.82; (7)ACD/KOC (pH 5.5): 107.33; (8)ACD/KOC (pH 7.4): 107.33; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 56 cm3; (15)Molar Volume: 165.4 cm3; (16)Polarizability: 22.2×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 172.1 °C; (20)Enthalpy of Vaporization: 60.67 kJ/mol; (21)Boiling Point: 360.9 °C at 760 mmHg; (22)Vapour Pressure: 2.15E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=Cc1cnn(c1)Cc2ccccc2
(2)InChI: InChI=1/C11H10N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
(3)InChIKey: WOXHPHOZJMLUFE-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C11H10N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
(5)Std. InChIKey: WOXHPHOZJMLUFE-UHFFFAOYSA-N