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948292-48-6

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Basic Information
CAS No.: 948292-48-6
Name: ETHYL 3-(4-BROMOPHENYL)-1H-PYRAZOLE-5-CARBOXYLATE
Article Data: 7
Molecular Structure:
Molecular Structure of 948292-48-6 (ETHYL 3-(4-BROMOPHENYL)-1H-PYRAZOLE-5-CARBOXYLATE)
Formula: C12H11BrN2O2
Molecular Weight: 295.136
Synonyms: 1H-Pyrazole-5-carboxylic acid, 3-(4-bromophenyl)-, ethyl ester;
Density: 1.499 g/cm3
Boiling Point: 470.7 °C at 760 mmHg
Flash Point: 238.5 °C
Risk Codes: 20/21/22
Safety: 3/7-36/37
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    948292-48-6

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Specification

The 5-(4-Bromo-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester, with the CAS registry number 948292-48-6, is also known as 1H-Pyrazole-5-carboxylic acid, 3-(4-bromophenyl)-, ethyl ester. This chemical's molecular formula is C12H11BrN2O2 and molecular weight is 295.13. What's more, its IUPAC name is Ethyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate. 

Physical properties about 5-(4-Bromo-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester are: (1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.76; (4)ACD/LogD (pH 7.4): 3.76; (5)ACD/BCF (pH 5.5): 426.35; (6)ACD/BCF (pH 7.4): 424.84; (7)ACD/KOC (pH 5.5): 2654.52; (8)ACD/KOC (pH 7.4): 2645.14; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 67.46 cm3; (15)Molar Volume: 196.8 cm3; (16)Polarizability: 26.74×10-24 cm3; (17)Surface Tension: 52.3 dyne/cm; (18)Density: 1.499 g/cm3; (19)Flash Point: 238.5 °C; (20)Enthalpy of Vaporization: 73.34 kJ/mol; (21)Boiling Point: 470.7 °C at 760 mmHg; (22)Vapour Pressure: 4.93E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cc(nn1)c2ccc(Br)cc2
(2) InChI: InChI=1/C12H11BrN2O2/c1-2-17-12(16)11-7-10(14-15-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
(3) InChIKey: VCEOMTVGHVZJDJ-UHFFFAOYAK