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102996-37-2

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Basic Information
CAS No.: 102996-37-2
Name: 1-(4-Bromophenyl)-5-chloro-1H-pyrazole-4-carbonitrile
Molecular Structure:
Molecular Structure of 102996-37-2 (1-(4-Bromophenyl)-5-chloro-1H-pyrazole-4-carbonitrile)
Formula: C10H5BrClN3
Molecular Weight: 282.5238
Synonyms: 1-(4-BROMOPHENYL)-5-CHLORO-1H-PYRAZOLE-4-CARBONITRILE;1H-Pyrazole-4-carbonitrile,1-(4-bromophenyl)-5-chloro;5-Chloro-1-(4-bromophenyl)-1H-pyrazole-4-carbonitrile;
Density: 1.65 g/cm3
Boiling Point: 403.6 °C at 760 mmHg
Flash Point: 197.9 °C
PSA: 41.61000
LogP: 3.15988
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Specification

The 1-(4-Bromophenyl)-5-chloro-1H-pyrazole-4-carbonitrile has CAS registry number 102996-37-2. This chemical's molecular formula is C10H5BrClN3 and molecular weight is 282.5238. What's more, its systematic name is 1-(4-Bromophenyl)-5-chloro-1H-pyrazole-4-carbonitrile.

Physical properties about 1-(4-Bromophenyl)-5-chloro-1H-pyrazole-4-carbonitrile are: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.67; (4)ACD/LogD (pH 7.4): 3.67; (5)ACD/BCF (pH 5.5): 363.05; (6)ACD/BCF (pH 7.4): 363.05; (7)ACD/KOC (pH 5.5): 2366.06; (8)ACD/KOC (pH 7.4): 2366.06; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 64.61 cm3; (15)Molar Volume: 170.7 cm3; (16)Polarizability: 25.61×10-24 cm3; (17)Surface Tension: 54.7 dyne/cm; (18)Density: 1.65 g/cm3; (19)Flash Point: 197.9 °C; (20)Enthalpy of Vaporization: 65.49 kJ/mol; (21)Boiling Point: 403.6 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc(cc1)n2ncc(C#N)c2Cl
(2) InChI: InChI=1/C10H5BrClN3/c11-8-1-3-9(4-2-8)15-10(12)7(5-13)6-14-15/h1-4,6H
(3) InChIKey: VUCAYZBSNOAXSW-UHFFFAOYAM