[ CAS No. 2255-80-3 ] {[proInfo.proName]}

Name: 2255-80-3|4-Bromo-7-methylbenzo[c][1,2,5]thiadiazole|97%
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3d Animation Molecule Structure of 2255-80-3

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Quality Control of [ 2255-80-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 2255-80-3 ]

Product Details of [ 2255-80-3 ]

CAS No. :	2255-80-3	MDL No. :	MFCD09033639
Formula :	C₇H₅BrN₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZFRKYXVQYNOFA-UHFFFAOYSA-N
M.W :	229.10	Pubchem ID :	11379196
Synonyms :

Safety of [ 2255-80-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2255-80-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 2255-80-3 ]
Downstream synthetic route of [ 2255-80-3 ]

[ 2255-80-3 ] Synthesis Path-Upstream 1~5

1
[ 1457-92-7 ]
[ 2255-80-3 ]

Yield	Reaction Conditions	Operation in experiment
62%	With bromine In water; acetic acid at 50 - 70℃; for 5 h;	13 (2.7 g, 18 mmol) was diluted with17.5 mL of a mixture of acetic acid and water (6:1) and bromine(1 mL, 19.5 mmol, 1.1 eq.) diluted with 2 mL ofacetic acid was added drop wise at 50°C under stirring. After stirring at60-70°C for 5 h, water was added to the slurry. The precipitate wasfiltrated, washed with Na₂S₂O₃-solution andwater. Recrystallization from ethanol afforded 11 as white needles (2.6 g, 11 mmol, 62percent). m.p.:135-136°C. ¹H-NMR (250 MHz, CDCl₃): δ = 7.71 (d, J= 7.3 Hz, 1H), 7.23 (d, J = 7.3 Hz, 1H), 2.69 (s, 3H) ppm. ¹³C-NMR(63 MHz, CDCl₃): δ = 155.27, 153.30, 132.17, 131.39, 128.74, 111.30,77.16, 17.81 ppm. MS (EI): m/z = 228 [M⁺], 230 [(M+2)⁺],149 [(M-Br)⁺]. EA calc. for C₇H₅BrN₂S:C, 36.70; H, 2.20; N, 12.23; found: C, 36.61; H, 2.21; N, 12.42.

Reference： [1] Journal of Materials Chemistry C, 2014, vol. 2, # 40, p. 8515 - 8524
[2] Journal of Organic Chemistry, 2005, vol. 70, # 15, p. 6004 - 6017
[3] Journal of Heterocyclic Chemistry, 2003, vol. 40, # 4, p. 713 - 716
[4] Tetrahedron, 2016, vol. 72, # 23, p. 3232 - 3239
[5] Journal of the American Chemical Society, 2015, vol. 137, # 2, p. 898 - 904
[6] Journal of Heterocyclic Chemistry, 1970, vol. 7, p. 629 - 633
[7] J. Gen. Chem. USSR (Engl. Transl.), 1964, vol. 34, p. 3063 - 3069[8] Zhurnal Obshchei Khimii, 1964, vol. 34, p. 3028 - 3034

2
[ 2687-25-4 ]
[ 2255-80-3 ]

Reference： [1] Journal of Organic Chemistry, 2005, vol. 70, # 15, p. 6004 - 6017
[2] Journal of Heterocyclic Chemistry, 1970, vol. 7, p. 629 - 633
[3] Journal of the American Chemical Society, 2015, vol. 137, # 2, p. 898 - 904
[4] Tetrahedron, 2016, vol. 72, # 23, p. 3232 - 3239
[5] Journal of Materials Chemistry C, 2014, vol. 2, # 40, p. 8515 - 8524

3
[ 570-24-1 ]
[ 2255-80-3 ]

Reference： [1] Journal of Organic Chemistry, 2005, vol. 70, # 15, p. 6004 - 6017

4
[ 601-87-6 ]
[ 2255-80-3 ]

Reference： [1] Journal of Materials Chemistry C, 2014, vol. 2, # 40, p. 8515 - 8524

5
[ 2255-80-3 ]
[ 1071224-34-4 ]

Reference： [1] Journal of the American Chemical Society, 2011, vol. 133, # 40, p. 15822 - 15825
[2] Patent: US8802975, 2014, B2,
[3] Journal of the American Chemical Society, 2015, vol. 137, # 2, p. 898 - 904

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[ 2255-80-3 ]

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Yield	Reaction Conditions	Operation in experiment
92%	With hydrogen bromide; bromine; at 80 - 130℃;Inert atmosphere;	The above compound (1-f) 9.3 g was added to a 500 mL two-necked flask equipped with a reflux tube and a dropping funnel.(62 mmol) and HBr (65 mL) were stirred under an argon atmosphere. Slowly add 10 g of bromine to the obtained reaction solution.(62.6 mmol), stirred at 80 C for 30 minutes,Then, stir at 130 C.Next, the reaction solution was naturally cooled to room temperature.Then, a saturated aqueous solution of Na 2 SO 3 was added to the reaction solution for neutralization.The neutralized reaction solution is extracted with dichloromethane.The organic layer is dried with sodium sulfate and then concentrated and dried to cure.The above compound (1-g) was obtained as a yellow solid (yield: 13.2 g, yield: 92%).
62%	With bromine; In water; acetic acid; at 50 - 70℃; for 5h;	13 (2.7 g, 18 mmol) was diluted with17.5 mL of a mixture of acetic acid and water (6:1) and bromine(1 mL, 19.5 mmol, 1.1 eq.) diluted with 2 mL ofacetic acid was added drop wise at 50C under stirring. After stirring at60-70C for 5 h, water was added to the slurry. The precipitate wasfiltrated, washed with Na2S2O3-solution andwater. Recrystallization from ethanol afforded 11 as white needles (2.6 g, 11 mmol, 62%). m.p.:135-136C. 1H-NMR (250 MHz, CDCl3): delta = 7.71 (d, J= 7.3 Hz, 1H), 7.23 (d, J = 7.3 Hz, 1H), 2.69 (s, 3H) ppm. 13C-NMR(63 MHz, CDCl3): delta = 155.27, 153.30, 132.17, 131.39, 128.74, 111.30,77.16, 17.81 ppm. MS (EI): m/z = 228 [M+], 230 [(M+2)+],149 [(M-Br)+]. EA calc. for C7H5BrN2S:C, 36.70; H, 2.20; N, 12.23; found: C, 36.61; H, 2.21; N, 12.42.

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 2255-80-3 ] {[proInfo.proName]}

Quality Control of [ 2255-80-3 ]

Related Doc. of [ 2255-80-3 ]

Product Details of [ 2255-80-3 ]

Safety of [ 2255-80-3 ]

Application In Synthesis of [ 2255-80-3 ]

[ 2255-80-3 ] Synthesis Path-Upstream 1~5

[ 2255-80-3 ] Synthesis Path-Downstream 1~88

Related Functional Groups of [ 2255-80-3 ]

Bromides

Related Parent Nucleus of [ 2255-80-3 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 2255-80-3 ]

Related Parent Nucleus of
[ 2255-80-3 ]