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[ CAS No. 7787-70-4 ]

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2D
Chemical Structure| 7787-70-4
Chemical Structure| 7787-70-4
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Product Details of [ 7787-70-4 ]

CAS No. :7787-70-4MDL No. :MFCD00010969
Formula : BrCu Boiling Point : 1345°C at N/A mmHg
Linear Structure Formula :-InChI Key :N/A
M.W :143.45Pubchem ID :24593
Synonyms :

Computed Properties of [ 7787-70-4 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 7787-70-4 ]

Signal Word:DangerClass:9
Precautionary Statements:P501-P273-P270-P264-P280-P302+P352-P391-P362+P364-P332+P313-P301+P312+P330-P305+P351+P338+P310UN#:3077
Hazard Statements:H302-H315-H318-H400-H410Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7787-70-4 ]

  • Upstream synthesis route of [ 7787-70-4 ]
  • Downstream synthetic route of [ 7787-70-4 ]

[ 7787-70-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 136-95-8 ]
  • [ 7787-70-4 ]
  • [ 2516-40-7 ]
YieldReaction ConditionsOperation in experiment
57% With tert.-butylnitrite In hydrogenchloride; hexane; ethyl acetate; acetonitrile (Step 1)
Synthesis of 2-bromobenzothiazole
Copper (I) bromide (1.93 g, 13.5 mmol) was suspended in acetonitrile (30 ml).
To the resulting suspension was added tert-butyl nitrite (2.00 ml, 16.8 mmol) and the mixture was stirred at 60OEC for 15 minutes.
To the reaction mixture was added 2-aminobenzothiazole (1.68 g, 11.2 mmol) and the mixture was stirred at 60OEC for 1 hour.
After cooling, the reaction mixture was poured in 1N HCl, followed by extraction with ethyl acetate.
The extract was washed with saturated brine, dried over anhydrous sodium sulfate, and distilled under reduced pressure to remove the solvent.
The residue was purified by chromatography on a silica gel column, whereby from n-hexane/ ethyl acetate (7:1, v/v) eluate fractions, 2-bromobenzothiazole (1.36 g, 57percent) was obtained as a brown oil.
1H-NMR (CDCl3) δ: 7.39-7.51 (m, 2H), 7.77-7.82 (m, 1H), 7.94-8.00 (m, 1H).
Reference: [1] Patent: EP1346982, 2003, A1,
  • 2
  • [ 142-71-2 ]
  • [ 68683-04-5 ]
  • [ 7787-70-4 ]
  • [ 10200-43-8 ]
Reference: [1] Patent: US6306864, 2001, B1,
  • 3
  • [ 7787-70-4 ]
  • [ 587-02-0 ]
  • [ 2725-82-8 ]
YieldReaction ConditionsOperation in experiment
40% With sodium nitrite In sulfuric acid; hydrogen bromide Reference Example G 1
1-bromo-3-ethylbenzene
To a solution of 3-ethylaniline (10.0 g, 82.5 mmol) in 50percent sulfuric acid (43.6g) was added dropwise an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) over 30 minutes at 0°C.
The resulting reaction mixture was stirred for 45 minutes at 0°C.
This diazonium salt solution was added dropwise to a solution of copper (I) bromide (12.4g, 86.6mmol)in a 48percent hydrobromic acid (82.5 mL) while heating gently under reflux.
After the addition, the reaction mixture was heated to reflux for 30 minutes.
The reaction mixture was cooled to room temperature, and extracted with ether.
The extracts were sequentially washed with a 1N-aqueous sodium hydroxide solution and brine, and filtrated, dried, and concentrated.
The residue was purified by silica gel column chromatography (hexane-ethyl acetate=20:1) to obtain the title compound (6.13g, yield 40percent).
oil
1H-NMR (CDCl3) δ: 1.23 (3H, t, J= 7.5 Hz), 2.63 (2H, q, J= 7.5 Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).
Reference: [1] Patent: EP1402900, 2004, A1,
  • 4
  • [ 587-02-0 ]
  • [ 7787-70-4 ]
  • [ 2725-82-8 ]
YieldReaction ConditionsOperation in experiment
40% With sodium nitrite In sulfanic acid; hydrogen bromide Reference Example 1
1-bromo-3-ethylbenzene
To a solution of 3-ethylaniline (10.0 g, 82.5 mmol) in 50percent sulfanic acid (43.6 g) was added dropwise an aqueous solution (16.5 mL) of sodium nitrite (6.83 g, 99.0 mmol) over 30 minutes at 0° C.
The resulting reaction mixture was stirred for 45 minutes at 0° C.
This diazonium salt solution was added dropwise to a solution of copper (I) bromide (12.4 g, 86.6 mmol) in a 48percent hydrobromic acid (82.5 mL) while heating gently under reflux.
After the addition, the reaction mixture was heated to reflux for 30 minutes.
The reaction mixture was cooled to room temperature, and extracted with ether.
The extracts were sequentially washed with a 1N-aqueous sodium hydroxide solution and brine, and filtrated, dried, and concentrated.
The residue was purified by silica gel column chromatography (hexane-ethyl acetate=20:1) to obtain a title compound (6.13 g, yield 40percent).
Oil
1H-NMR (CDCl3) δ: 1.23 (3H, t, J=7.5 Hz), 2.63 (2H, q, J=7.5 Hz), 7.11-7.20 (2H, m), 7.28-7.38 (2H, m).
Reference: [1] Patent: US2004/53973, 2004, A1,
  • 5
  • [ 1747-60-0 ]
  • [ 7787-70-4 ]
  • [ 2941-58-4 ]
Reference: [1] Patent: US5371093, 1994, A,
  • 6
  • [ 348-40-3 ]
  • [ 7787-70-4 ]
  • [ 152937-04-7 ]
YieldReaction ConditionsOperation in experiment
40% With tert.-butylnitrite In hexane; ethyl acetate; acetonitrile (Step 1)
Synthesis of 2-bromo-6-fluorobenzothiazole
Copper (I) bromide (619 mg, 4.32 mmol) was suspended in acetonitrile (10 ml).
To the resulting suspension was added tert-butyl nitrite (640 ael, 5.38 mmol), followed by stirring at 60OEC for 5 minutes.
To the reaction mixture was added 2-amino-6-fluorobenzothiazole (605 mg, 3.60 mmol).
The resulting mixture was stirred at 60OEC for 10 minutes.
After cooling to the room temperature, the reaction mixture was diluted with ethyl acetate.
The ethyl acetate solution was washed with 1N HCl, saturated brine, dried over anhydrous sodium sulfate, and distilled under reduced pressure to remove the solvent.
The residue was purified by chromatography on a silica gel column, whereby from n-hexane/ ethyl acetate (5:1, v/v) eluate fractions, 2-bromo-6-fluorobenzothiazole (330 mg, 40percent) was obtained as a brown solid.
1H-NMR (CDCl3) δ: 7.19-7.24 (m, 1H), 7.49-7.52 (m, 1H), 7.92-7.96 (m, 1H).
MS (ESI) m/z 273.8 (M++1+MeCN).
Reference: [1] Patent: EP1346982, 2003, A1,
[2] Patent: US5371093, 1994, A,
  • 7
  • [ 7787-70-4 ]
  • [ 259860-00-9 ]
  • [ 224185-19-7 ]
YieldReaction ConditionsOperation in experiment
50% With sodium nitrite In water; hydrogen bromide 3-Bromo-4-fluoro-6-methylnitrobenzene
A solution of sodium nitrite (7.6 g, 110 mmol) in water (30 mL) was added dropwise over 15 min to a stirred suspension of 2-fluoro-4-methyl-5-nitroaniline (17 g, 100 mmol) in hydrobromic acid, (48percent, 150 mL) and water (30 mL) at 0° C.
The mixture was stirred at 0° C. for 15 min then added portionwise over 10 min to a stirred suspension of copper(I)bromide (16.5 g, 112 mmol) in hydrobromic acid (48percent, 50 mL) and water (90 mL) at 0° C.
The mixture was stirred at 0° C. for 30 min then warmed to room temperature and stirred for 3 h.
The mixture was poured onto ice-water (500 mL) and extracted with ethyl acetate (3*).
The combined organic extracts were washed with saturated aqueous sodium bicarbonate solution, dried (magnesium sulfate), concentrated in vacuo and purified by column chromatography [SiO2; heptane-ethyl acetate (19:1)] to give the product (11.8 g, 50percent) as an off-white solid: IR νmax (nujol)/cm-1 2925, 2855, 1571, 1523, 1478, 1349, 1264, 1103, 895, 671 and 589; NMR δH (400 MHz, CDCl3) 8.27 (1H, d, J 6.5), 7.10 (1H, d, J 9.1), 2.60 (3H, s).
Reference: [1] Patent: US6380238, 2002, B1,
  • 8
  • [ 63069-50-1 ]
  • [ 7787-70-4 ]
  • [ 133059-44-6 ]
Reference: [1] Patent: US5200110, 1993, A,
  • 9
  • [ 110301-23-0 ]
  • [ 7787-70-4 ]
  • [ 123688-59-5 ]
Reference: [1] Patent: US5200110, 1993, A,
[2] Patent: US5030382, 1991, A,
[3] Patent: US4883609, 1989, A,
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