CAS No.6621-59-6,6-BROMOHEXANENITRILE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6621-59-6
Name:	6-BROMOHEXANENITRILE
Article Data:	18

Formula:	C₆H₁₀BrN
Molecular Weight:	176.056
Synonyms:	5-Bromopentylcyanide;6-Bromocapronitrile;6-Bromohexanenitrile;6-Bromohexanonitrile;NSC59712;
EINECS:	229-570-0
Density:	1.312 g/cm³
Boiling Point:	249.6 °C at 760 mmHg
Flash Point:	104.8 °C
Appearance:	clear slightly yellow liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38;
Safety:	26-36
PSA:	23.79000
LogP:	2.46528

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Specification

The Hexanenitrile, 6-bromo-, with the CAS registry number 6621-59-6 and EINECS registry number 229-570-0, has the systematic and IUPAC name of 6-bromohexanenitrile. It is a kind of clear slightly yellow liquid, and belongs to the following product categories: C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. And the molecular formula of the chemical is C₆H₁₀BrN.

The characteristics of Hexanenitrile, 6-bromo- are as followings: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 8.71; (6)ACD/BCF (pH 7.4): 8.71; (7)ACD/KOC (pH 5.5): 163.85; (8)ACD/KOC (pH 7.4): 163.85; (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: 37.49 cm³; (15)Molar Volume: 134.1 cm³; (16)Polarizability: 14.86×10^-24cm³; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 1.312 g/cm³; (19)Flash Point: 104.8 °C; (20)Enthalpy of Vaporization: 48.69 kJ/mol; (21)Boiling Point: 249.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0226 mmHg at 25°C.

Preparation of Hexanenitrile, 6-bromo-: This chemical can be prepared by 1,5-dibromo-pentane and hydrocyanic acid; potassium salt. The reaction will need reagent aq. ethanol. The reaction time is 3 hours with heating, and the yield is about 33%.

Uses of Hexanenitrile, 6-bromo-: It can react with methylmagnesium iodide to produce 7-bromo-heptan-2-one. This reaction will need reagent ethanol. The reaction time is 8 hours with heating, and the yield is about 61%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCCCCCC#N
(2)InChI: InChI=1/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2
(3)InChIKey: PHOSWLARCIBBJZ-UHFFFAOYAX