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66246-16-0

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Basic Information
CAS No.: 66246-16-0
Name: 2-(2,4-DIBROMOPHENYL)ACETONITRILE
Article Data: 2
Molecular Structure:
Molecular Structure of 66246-16-0 (2-(2,4-DIBROMOPHENYL)ACETONITRILE)
Formula: C8H5Br2N
Molecular Weight: 274.94
Synonyms: 2-(2,4-dibromophenyl)acetonitrile;2,4-Dibromophenylacetonitrile;(2,4-Dibromophenyl)acetonitrile;
Density: 1.857 g/cm3
Boiling Point: 338.6 °C at 760 mmHg
Flash Point: 158.6 °C
PSA: 23.79000
LogP: 3.27768
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Specification

The Benzeneacetonitrile, 2,4-dibromo-, with the CAS registry number 66246-16-0, has the systematic name of (2,4-dibromophenyl)acetonitrile. It is also called 2,4-Dibromophenylacetonitrile. And the molecular formula of this chemical is C8H5Br2N.

The physical properties of Benzeneacetonitrile, 2,4-dibromo- are as following: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 102.04; (6)ACD/BCF (pH 7.4): 102.04; (7)ACD/KOC (pH 5.5): 953.9; (8)ACD/KOC (pH 7.4): 953.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 51.09 cm3; (15)Molar Volume: 148 cm3; (16)Polarizability: 20.25×10-24cm3; (17)Surface Tension: 49.7 dyne/cm; (18)Density: 1.857 g/cm3; (19)Flash Point: 158.6 °C; (20)Enthalpy of Vaporization: 58.19 kJ/mol; (21)Boiling Point: 338.6 °C at 760 mmHg; (22)Vapour Pressure: 9.74E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(Br)ccc1CC#N
(2)InChI: InChI=1/C8H5Br2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
(3)InChIKey: NXTLYFWOLCJOAM-UHFFFAOYAC