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CAS No.: | 20965-27-9 |
---|---|
Name: | 7-Bromoheptanenitrile |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C7H12BrN |
Molecular Weight: | 190.083 |
Synonyms: | 6-Cyanohexylbromide;7-Bromoheptanonitrile;NSC 60131;6-Cyanohexyl bromide; |
EINECS: | 244-128-7 |
Density: | 1.262 g/cm3 |
Boiling Point: | 260.7 °C at 760 mmHg |
Flash Point: | 111.5 °C |
Appearance: | clear yellow to yellow-brown liquid |
Hazard Symbols: | Xn, Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
Transport Information: | UN 3276 |
PSA: | 23.79000 |
LogP: | 2.85538 |
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The Heptanenitrile,7-bromo-, with the CAS registry number 20965-27-9 and EINECS registry number 244-128-7, has the systematic name of 7-bromoheptanenitrile. It is a kind of clear yellow to yellow-brown liquid, and belongs to thefollowing product categories: C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. And the molecular formula of the chemical is C7H12BrN.
The characteristics of Heptanenitrile,7-bromo- are as followings: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 22.07; (6)ACD/BCF (pH 7.4): 22.07; (7)ACD/KOC (pH 5.5): 318.8; (8)ACD/KOC (pH 7.4): 318.8; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 42.12 cm3; (15)Molar Volume: 150.6 cm3; (16)Polarizability: 16.69×10-24cm3; (17)Surface Tension: 36.8 dyne/cm; (18)Density: 1.261 g/cm3; (19)Flash Point: 111.5 °C; (20)Enthalpy of Vaporization: 49.85 kJ/mol; (21)Boiling Point: 260.7 °C at 760 mmHg; (22)Vapour Pressure: 0.012 mmHg at 25°C.
Preparation of Heptanenitrile,7-bromo-: This chemical can be prepared by 1,6-dibromo-hexane and hydrocyanic acid; sodium salt. The reaction will need reagent dimethylsulfoxide. The reaction time is 0.5 hours with temperature of 60-70°C, and the yield is about 35%.
Uses of Heptanenitrile,7-bromo-: It can react with morpholine to produce 7-morpholin-4-yl-heptanenitrile. This reaction will need reagent benzene and CHCl3. The reaction time is 5 hours with heating, and the yield is about 90%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, 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: BrCCCCCCC#N
(2)InChI: InChI=1/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2
(3)InChIKey: HVVQSKCGHAPHMV-UHFFFAOYAE