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138907-70-7

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Basic Information
CAS No.: 138907-70-7
Name: Ethyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate
Article Data: 5
Molecular Structure:
Molecular Structure of 138907-70-7 (Ethyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate)
Formula: C12H12FN3O2
Molecular Weight: 249.245
Synonyms: 5-Amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester;
Density: 1.334 g/cm3
Boiling Point: 388.74 °C at 760 mmHg
Flash Point: 188.904 °C
PSA: 70.14000
LogP: 2.35150
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Specification

The Ethyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate, with the CAS registry number 138907-70-7, is also known as 5-Amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester. This chemical's molecular formula is C12H12FN3O2 and molecular weight is 249.241. What's more, its systematic name is Ethyl 5-amino-1-(3-fluorophenyl)pyrazole-4-carboxylate.

Physical properties about Ethyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.207; (4)ACD/LogD (pH 7.4): 2.207; (5)ACD/BCF (pH 5.5): 28; (6)ACD/BCF (pH 7.4): 28; (7)ACD/KOC (pH 5.5): 377.994; (8)ACD/KOC (pH 7.4): 378.003; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 70.14 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 63.6 cm3; (15)Molar Volume: 186.9 cm3; (16)Polarizability: 25.213×10-24 cm3; (17)Surface Tension: 45.952 dyne/cm; (18)Density: 1.334 g/cm3; (19)Flash Point: 188.904 °C; (20)Enthalpy of Vaporization: 63.798 kJ/mol; (21)Boiling Point: 388.74 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1cnn(c1N)c2cccc(c2)F
(2) InChI: InChI=1/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-4-8(13)6-9/h3-7H,2,14H2,1H3
(3) InChIKey: YSWPRCFEKILVOS-UHFFFAOYAK