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Name |
Hexanenitrile, 6-bromo-2,2-dimethyl- |
EINECS | N/A |
CAS No. | 53545-96-3 | Density | 1.22g/cm3 |
PSA | 23.79000 | LogP | 3.10138 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H14BrN | Boiling Point | 263 °C at 760 mmHg |
Molecular Weight | 204.11 | Flash Point | 112.9 °C |
Transport Information | UN 1993 | Appearance | N/A |
Safety | 26 | Risk Codes | 26 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
2,2-Dimethyl-6-bromohexanenitrile;5-Cyano-5-methyl-1-bromohexane;6-Bromo-2,2-dimethylhexanenitrile;6-Bromo-2,2-dimethylhexanonitrile; |
Article Data | 2 |
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