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2644-94-2

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Basic Information
CAS No.: 2644-94-2
Name: 1-BENZYL-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE
Article Data: 6
Molecular Structure:
Molecular Structure of 2644-94-2 (1-BENZYL-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE)
Formula: C13H14N2O
Molecular Weight: 214.267
Synonyms: Pyrazole-4-carboxaldehyde,1-benzyl-3,5-dimethyl- (7CI);
Density: 1.09 g/cm3
Boiling Point: 376.7 °C at 760 mmHg
Flash Point: 181.6 °C
PSA: 34.89000
LogP: 2.36070
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Specification

The CAS register number of 1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-(phenylmethyl)- is 2644-94-2. It also can be called as Pyrazole-4-carboxaldehyde,1-benzyl-3,5-dimethyl- (7CI) and the IUPAC name about this chemical is 1-benzyl-3,5-dimethylpyrazole-4-carbaldehyde. The molecular formula about this chemical is C13H14N2O and the molecular weight is 214.26696.

Physical properties about 1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-(phenylmethyl)- are: (1)ACD/LogP: 2.12; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 34.89 Å2; (5)Index of Refraction: 1.576; (6)Molar Refractivity: 64.84 cm3; (7)Molar Volume: 195.9 cm3; (8)Polarizability: 25.7x10-24cm3; (9)Surface Tension: 39.5 dyne/cm; (10)Density: 1.09 g/cm3; (11)Flash Point: 181.6 °C; (12)Enthalpy of Vaporization: 62.43 kJ/mol; (13)Boiling Point: 376.7 °C at 760 mmHg; (14)Vapour Pressure: 7.13E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1c(nn(c1C)Cc2ccccc2)C
(2)InChI: InChI=1/C13H14N2O/c1-10-13(9-16)11(2)15(14-10)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3
(3)InChIKey: KQZFABYWVRTOFK-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C13H14N2O/c1-10-13(9-16)11(2)15(14-10)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3
(5)Std. InChIKey: KQZFABYWVRTOFK-UHFFFAOYSA-N