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| CAS No.: | 35354-37-1 |
|---|---|
| Name: | 1-BROMO-5-METHYLHEXANE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C7H15Br |
| Molecular Weight: | 179.1 |
| Synonyms: | 1-Bromo-5-methylhexane;5-Methylhexyl bromide;Isoheptyl bromide;1-bromo-5-methylhexane;hexane, 1-bromo-5-methyl-; |
| Density: | 1.136 g/cm3 |
| Melting Point: | 162-163°C |
| Boiling Point: | 168 °C at 760 mmHg |
| Flash Point: | 48.4 °C |
| Solubility: | Not miscible with water. |
| Hazard Symbols: | R10:Flammable.; R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 1993 |
| PSA: | 0.00000 |
| LogP: | 3.20760 |
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Specification
The Hexane,1-bromo-5-methyl-, with the CAS registry number 35354-37-1, has the systematic name of 1-bromo-5-methylhexane. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H15Br.
The characteristics of Hexane,1-bromo-5-methyl- are as followings: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.15; (4)ACD/LogD (pH 7.4): 4.15; (5)ACD/BCF (pH 5.5): 842.72; (6)ACD/BCF (pH 7.4): 842.72; (7)ACD/KOC (pH 5.5): 4323.19; (8)ACD/KOC (pH 7.4): 4323.19; (9)#H bond acceptors: 0 ; (10) #H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 42.16 cm3; (15)Molar Volume: 157.6 cm3; (16)Polarizability: 16.71×10-24cm3; (17)Surface Tension: 27.2 dyne/cm; (18)Density: 1.136 g/cm3; (19)Flash Point: 48.4 °C; (20)Enthalpy of Vaporization: 38.79 kJ/mol; (21)Boiling Point: 168 °C at 760 mmHg; (22)Vapour Pressure: 2.18 mmHg at 25°C.
Uses of Hexane,1-bromo-5-methyl-: It can react with 3-fluoro-dodec-1-yne to produce 9-fluoro-2-methyl-octadec-7-yne. This reaction will need reagent BuLi, and the menstruum hexamethylphosphoric acid triamide and tetrahydrofuran. The reaction temperature is -50°C, and the yield is about 79%.
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: BrCCCCC(C)C
(2)InChI: InChI=1/C7H15Br/c1-7(2)5-3-4-6-8/h7H,3-6H2,1-2H3
(3)InChIKey: XAOFMTDKQYEOES-UHFFFAOYAH