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53545-96-3

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Basic Information
CAS No.: 53545-96-3
Name: 6-BROMO-2,2-DIMETHYLHEXANENITRILE
Article Data: 2
Molecular Structure:
Molecular Structure of 53545-96-3 (6-BROMO-2,2-DIMETHYLHEXANENITRILE)
Formula: C8H14BrN
Molecular Weight: 204.11
Synonyms: 2,2-Dimethyl-6-bromohexanenitrile;5-Cyano-5-methyl-1-bromohexane;6-Bromo-2,2-dimethylhexanenitrile;6-Bromo-2,2-dimethylhexanonitrile;
Density: 1.22g/cm3
Boiling Point: 263 °C at 760 mmHg
Flash Point: 112.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 26
Safety: 26
Transport Information: UN 1993
PSA: 23.79000
LogP: 3.10138
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Specification

The Hexanenitrile, 6-bromo-2,2-dimethyl-, with CAS registry number 53545-96-3, belongs to the following product categories: (1)C8 to C9; (2)Cyanides/Nitriles; (3)Nitrogen Compounds. It has the systematic name of 6-bromo-2,2-dimethylhexanenitrile. This chemical is very toxic by inhalation. When use it, please be caution about it.

Physical properties of Hexanenitrile, 6-bromo-2,2-dimethyl-: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.49; (6)ACD/BCF (pH 7.4): 29.49; (7)ACD/KOC (pH 5.5): 392.26; (8)ACD/KOC (pH 7.4): 392.26; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.47; (14)Molar Refractivity: 46.72 cm3; (15)Molar Volume: 167.2 cm3; (16)Polarizability: 18.52×10-24cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 112.9 °C; (20)Enthalpy of Vaporization: 50.08 kJ/mol; (21)Boiling Point: 263 °C at 760 mmHg; (22)Vapour Pressure: 0.0105 mmHg at 25°C.

Uses of Hexanenitrile, 6-bromo-2,2-dimethyl-: it can be used to produce 2,2-dimethyl-6-(4-phenyl-quinolin-2-yloxy)-hexanenitrile. This reaction will need reagent silver carbonate and solvent toluene. The reaction time is 48 hour(s). The yield is about 83%.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCCCC(C#N)(C)C
(2)InChI: InChI=1/C8H14BrN/c1-8(2,7-10)5-3-4-6-9/h3-6H2,1-2H3
(3)InChIKey: BBBNHHFFABZOEK-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H14BrN/c1-8(2,7-10)5-3-4-6-9/h3-6H2,1-2H3
(5)Std. InChIKey: BBBNHHFFABZOEK-UHFFFAOYSA-N