1-Benzyl-1H-pyrazole-4-carbaldehyde supplier

Name
1-Benzyl-1H-pyrazole-4-carbaldehyde
EINECS
CAS No. 63874-95-3
Article Data8
CAS DataBase
Density 1.12 g/cm³
Solubility
Melting Point 44.0 to 48.0 °C
Formula C₁₁H₁₀N₂O
Boiling Point 360.9 °C at 760 mmHg
Molecular Weight 186.213
Flash Point 172.1 °C
Transport Information
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Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Benzyl-4-pyrazolecarboxaldehyde;1-Benzyl-1H-pyrazole-4-carbaldehyde;
PSA 34.89000
LogP 1.74390

1-Benzyl-1H-pyrazole-4-carbaldehyde Specification

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

Product Name

1-Benzyl-1H-pyrazole-4-carbaldehyde

1-Benzyl-1H-pyrazole-4-carbaldehyde Specification

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