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CAS No.: | 18908-66-2 |
---|---|
Name: | 2-Ethylhexyl bromide |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C8H17Br |
Molecular Weight: | 193.127 |
Synonyms: | 1-Bromo-2-ethylhexane;2-Ethyl-1-hexyl bromide;3-(Bromomethyl)heptane; |
EINECS: | 242-659-9 |
Density: | 1.108 g/cm3 |
Melting Point: | -55°C (estimate) |
Boiling Point: | 190.8 °C at 760 mmHg |
Flash Point: | 69.4 °C |
Solubility: | Insoluble in water |
Appearance: | clear colorless to yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 0.00000 |
LogP: | 3.59770 |
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The Heptane,3-(bromomethyl)-, with the CAS registry number 2924-16-5 and EINECS registry number 242-659-9, has the the systematic name and IUPAC name of 3-(bromomethyl)heptane. It is a kind of clear colorless to yellow liquid. And the molecular formula of the chemical is C8H17Br.
The characteristics of Heptane,3-(bromomethyl)- are as followings: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: Å2; (9)Index of Refraction: 1.45; (10)Molar Refractivity: 46.8 cm3; (11)Molar Volume: 174.1 cm3; (12)Polarizability: 18.55×10-24cm3; (13)Surface Tension: 27.8 dyne/cm; (14)Density: 1.108 g/cm3; (15)Flash Point: 69.4 °C; (16)Enthalpy of Vaporization: 40.95 kJ/mol; (17)Boiling Point: 190.8 °C at 760 mmHg; (18)Vapour Pressure: 0.739 mmHg at 25°C.
Preparation of Heptane,3-(bromomethyl)-: This chemical can be prepared by 2-ethyl-hexan-1-ol. The reaction will need reagent Triphenylphosphan and Br2, and the menstruum dimethylformamide. And the yield is about 52%.
Uses of Heptane,3-(bromomethyl)-: It can react with malonic acid diethyl ester to produce (2-ethyl-hexyl)-malonic acid diethyl ester. This reaction will need reagent NaOEt, and the menstruum ethanol. The reaction time is 6 hours with temperature of 20°C, and the yield is about 50%.
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 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: CCC(CCCC)CBr
(2)InChI: InChI=1/C8H17Br/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3/t8-/m1/s1
(3)InChIKey: NZWIYPLSXWYKLH-MRVPVSSYBN