| Identification | More | [Name]
1-BROMO-5-METHYLHEXANE | [CAS]
35354-37-1 | [Synonyms]
1-BROMO-5-METHYLHEXANE
TIMTEC-BB SBB008833 | [Molecular Formula]
C7H15Br | [MDL Number]
MFCD00041674 | [Molecular Weight]
179.1 | [MOL File]
35354-37-1.mol |
| Chemical Properties | Back Directory | [Melting point ]
162-163°C | [Boiling point ]
162-163°C | [density ]
1,103 g/cm3 | [refractive index ]
1.4485 | [Fp ]
57°C | [storage temp. ]
2-8°C | [solubility ]
Acetonitrile (Slightly), Chloroform (Slightly) | [form ]
Oil | [color ]
Colourless | [Water Solubility ]
Not miscible with water. | [BRN ]
1731802 | [InChI]
InChI=1S/C7H15Br/c1-7(2)5-3-4-6-8/h7H,3-6H2,1-2H3 | [InChIKey]
XAOFMTDKQYEOES-UHFFFAOYSA-N | [SMILES]
C(Br)CCCC(C)C | [CAS DataBase Reference]
35354-37-1(CAS DataBase Reference) |
| Safety Data | Back Directory | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [RIDADR ]
1993 | [HazardClass ]
3 | [PackingGroup ]
III |
| Hazard Information | Back Directory | [Uses]
Isoheptyl Bromide is a useful chemical reagent. | [Synthesis]
Synthesis of 1-bromo-5-methylhexane (25): to a stirred solution of LiBr (6.26 g, 72.0 mmol) in DMF (40 mL) was slowly added a solution of compound 24 (6.60 g, 24.4 mmol) in DMF (6 mL). The reaction mixture was stirred continuously at 45 °C for 3 hours. Upon completion of the reaction, the reaction was quenched by the addition of water (100 mL) and the reaction product was extracted several times with ether (5 × 250 mL). The organic phases were combined and concentrated under reduced pressure to remove the solvent to give the crude product. After purification, the target product 25 (2.40 g, 13.4 mmol, 55% yield) was obtained. The structure of the product was determined by 1H NMR (400 MHz, CDCl3) δ 0.88 (6H, d, J = 6.6 Hz), 1.19 (2H, m), 1.42 (2H, m), 1.54 (1H, m), 1.83 (2H, m), 3.41 (2H, t, J = 6.9 Hz); 13C NMR (100 MHz, CDCl3) δ 22.5, 26.0, 27.8, 33.1, 34.1, 38.0; MS (EI) m/z 179 (M+, 80), 163 (14), 155 (9), 137 (100); exact mass calculated value C6H12Br ([M-CH3]+) 163.0122, confirmed by measured value 163.0121. | [References]
[1] Patent: US2007/238705, 2007, A1. Location in patent: Page/Page column 9; 13
[2] Patent: US2007/238701, 2007, A1. Location in patent: Page/Page column 12
[3] Patent: US2007/238702, 2007, A1. Location in patent: Page/Page column 11
[4] Patent: US2007/238706, 2007, A1. Location in patent: Page/Page column 9; 12 |
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