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12-Bromo-1-dodecanol

12-Bromo-1-dodecanol structure

CAS No:
3344-77-2
Formula:
C12H25BrO
Chemical Name:
12-Bromo-1-dodecanol
Synonyms:
1-Dodecanol,12-bromo-;12-Bromo-1-dodecanol;1-Bromo-12-dodecanol
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

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12-Bromo-1-dodecanol Basic Attributes

Molecular Weight：

265.23

Exact Mass：

265.23

UNII：

L7CYF0086V

DSSTox ID：

DTXSID1049273

HScode：

2905590090

Characteristics

PSA：

20.2

XLogP3：

5.5

Density：

1.1±0.1 g/cm3

Melting Point：

29 °C

Boiling Point：

155-156 °C @ Press: 4 Torr

Flash Point：

125.9±10.1 °C

Refractive Index：

1.476

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

S22-S24/25

12-Bromo-1-dodecanol Use and Manufacturing

To a solution of diol 7 (28 g, 0.14 mol) in toluene (600 mL) was added concentrated HBr [27.5 mL of a 48percent (9 M) aqueous solution, 0.162 mol]. The heterogeneous mixture was heated at reflux for 36 h, after which TLC analysis showed that 20percent of the diol still remained. Thus, a further quantity of HBr (10 mL, 0.09 mol) was added, and the mixture was heated at reflux for a further 12 h, after which TLC analysis showed no diol remaining. The reaction mixture was allowed to return to room temperature, and the phases were separated. The organic layer was diluted with ether (200 mL) and washed with 1 M NaOH solution (200 mL) and brine solution (300 mL). Drying over anhydrous NaTo a solution of 1, 12-dodecanediol (1.00 g, 4.94 mmol) in toluene (20 mL) was added aqueous HBr (48percent, 0.67 mL, 5.33 mmol) and the resulting mixture was refluxed until the diol was completely consumed by TLC monitoring (48 h). The mixture was cooled to room temperature and quenched with 1M NaOH. The resulting mixture was extracted with EtOAc. The combined organic layer was washed with HTo a stirred solution of dodecane-1, 12-diol (8.365 g, 42.75 mmol), 48percent HBr in water (9.7 ml, 85.50 mmol) and toluene (120 ml) were added and the reaction mixture refluxed for 3 h. Synthesis Example B-(10) 1, 10-Dodecanediol (2 g) was dissolved in 25 ml of cyclohexane, and 57percent hydrobromic acid solution (25 ml) was added to this solution. The reaction mixture was refluxed for six hours while stirring. After the reaction, the mixture was extracted three times with diethyl ether. The organic layer was neutralized with saturated sodium hydrogen carbonate solution, washed with saline solution, dried over magnesium sulfate, and filtered, and the solvent was distilled off under reduced pressure. Purification of the residue by silica gel flash chromatography (hexane: ethyl acetate = 7:3) gave 12-bromododecan-1-ol as white crystals at a 73percent yield. Molecular weight: 265.23 (CGeneral procedure: To a stirred solution of 1, 6-hexanodiol 1a (1.00 equiv.), 1, 9-nonanediol 1b (1.00 equiv.), or 1, 12-dodecanediol 1c (1.00 equiv.), in 30 mL of toluene was added HBr 48 percent (2.00 equiv.). The reaction was stirred at 110 °C for 24 h. The solvent was removed under reduced pressure, and the residue was purified by column chromatography over silica gel, eluting with hexane/EtOAc 9:1, to yield pure haloalcohol 2a–c. These compounds were transformed into their corresponding azido alcohols 3a–c by SN

Computed Properties

Molecular Weight:265.23
XLogP3:5.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:11
Exact Mass:264.10888
Monoisotopic Mass:264.10888
Topological Polar Surface Area:20.2
Heavy Atom Count:14
Complexity:96.3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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