[ CAS No. 70399-02-9 ]

Name: 1-Bromo-4-(isopropylsulfonyl)benzene
Brand: Ambeed
SKU: A202981
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Quality Control of [ 70399-02-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 70399-02-9 ]

SDS

Product Details of [ 70399-02-9 ]

CAS No. :	70399-02-9	MDL No. :	MFCD20441891
Formula :	C₉H₁₁BrO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	263.15	Pubchem ID :	19959947
Synonyms :

Computed Properties of [ 70399-02-9 ]

TPSA :Topological Polar Surface Area	42.5	H-Bond Acceptor Count :	2
XLogP3 :	-	H-Bond Donor Count :	0
SP3 :	0.33	Rotatable Bond Count :	2

Safety of [ 70399-02-9 ]

Signal Word:	Warning	Class	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 70399-02-9 ]

Upstream synthesis route of [ 70399-02-9 ]
Downstream synthetic route of [ 70399-02-9 ]

[ 70399-02-9 ] Synthesis Path-Upstream 1~4

1
[ 26732-20-7 ]
[ 106-53-6 ]
[ 70399-02-9 ]
[ 173387-45-6 ]

Reference： [1] Patent: US5620966, 1997, A

2
[ 70398-89-9 ]
[ 70399-02-9 ]

Reference： [1] Journal of Organic Chemistry, 1979, vol. 44, # 15, p. 2642 - 2646

3
[ 106-37-6 ]
[ 70399-02-9 ]

Reference： [1] Journal of Organic Chemistry, 1979, vol. 44, # 15, p. 2642 - 2646

4
[ 75-30-9 ]
[ 106-53-6 ]
[ 70399-02-9 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1931, vol. <2> 132, p. 24,25

[ 70399-02-9 ] Synthesis Path-Downstream 1~8

1
[ 75-30-9 ]
[ 106-53-6 ]
[ 70399-02-9 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1931,vol. <2> 132,p. 24,25

2
[ 70399-02-9 ]
[ 176961-13-0 ]
4'-(propane-2-sulfonyl)-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-(2-methoxy-ethoxymethyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 5198 - 5218

Yield	Reaction Conditions	Operation in experiment
	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20℃;	General procedure: To a solution of (4-bromo-3-chlorophenyl)(ethyl)sulfane (0.870 g, 3.5 mmol) in DCM (8 mL) was added 70.0% m-chloroperoxybenzoic acid (2.131 g, 8.6 mmol). The reaction mixture was stirred at room temperature overnight. The solid was filtered off, and the filtrate was concentrated to afford product as a white solid, which was used without further purification (1.2 g, 87%). NMR (300 MHz, CDCb): delta 7.98 (d, J= 2.1Hz, 1H), 7.84 (d, J= 8.5 Hz, 1H), 7.64 (dd, J= 8.5, 2.1Hz, 1H), 3.14 (q, J = 7.5 Hz, 2H), 1.31 (t, J = 7.5 Hz, 3H).

4
[ 70399-02-9 ]
[ 75-03-6 ]
1-bromo-4-((2-methylbutan-2-yl)sulfonyl)benzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: To a solution of l-bromo-4-(isopropylsulfonyl)benzene (100 mg, 0.38 mmol) in dry THF (2 mL) was slowly added LDA (0.19 mL, 0.38 mmol, 2.9 M in THF/heptane/ethylbenzene) at -78C. After 1.5 hours, iodoethane (91 mu,, 1.1 mmol) was added and the mixture was allowed to warm up to room temperature overnight. The mixture was diluted with saturated aqueous ammonium chloride, extracted with ethyl acatate (x 3), and the combined organic layers were dried over Na2S04, filtered and concentrated in vacuo. The residue was purified by silica chromatography, eluting with 0-40% ethyl acetate/hexanes to afford intermediate 1-14-1 as a solid. 1H NMR (600 MHz, CDC13): delta 7.71 (d, / = 8.8 Hz, 2H), 7.67 (d, / = 8.2 Hz, 2H), 1.71 (q, / = 7.6 Hz, 2H), 1.25 (s, 6H), 0.93 (t, / = 7.6 Hz, 3H).
		To a solution of l-bromo-4-(isopropylsulfonyl)benzene (100 mg, 0.38 mmol) in dry THF (2 mL) was slowly added LDA (0.19 mL, 0.38 mmol, 2.9 M in THF/heptane/ethylbenzene) at -78C. After 1.5 hours, iodoethane (91 mu, 1.1 mmol) was added and the mixture was allowed to warm up to room temperature overnight. The mixture was diluted with saturated aqueous ammonium chloride, extracted with ethyl acetate (x 3), and the combined organic layers were dried over Na2S04, filtered and concentrated in vacuo. The residue was purified by silica chromatography, eluting with 0-40% ethyl acetate/hexanes to afford intermediate 1-47-1 as a solid. 1H NMR (600 MHz, CDC13): delta 7.71 (d, / = 8.8 Hz, 2H), 7.67 (d, / = 8.2 Hz, 2H), 1.71 (q, / = 7.6 Hz, 2H), 1.25 (s, 6H), 0.93 (t, / = 7.6 Hz, 3H).

Reference： [1]Patent: WO2014/146492,2014,A1.Location in patent: Page/Page column 52
[2]Patent: WO2014/146491,2014,A1.Location in patent: Page/Page column 114

5
[ 70399-02-9 ]
[4-(propane-2-sulfonyl)-phenyl]-hydrazine [ No CAS ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1932,vol. <2> 132,p. 24,35

6
[ 26732-20-7 ]
[ 106-53-6 ]
[ 70399-02-9 ]
[ 173387-45-6 ]

Yield	Reaction Conditions	Operation in experiment
		According to the procedure described in example Ia), 10 g of the previously obtained compound were converted into 12.4 g of 4-bromo-(ethylsulfonyl)benzene; m.p. 53 C. The following reagents have been prepared similarly from 4-bromo-thiophenol by reaction with the appropriate alkylhalide: B <strong>[70399-02-9]4-bromo-(isopropylsulfonyl)benzene</strong>; m.p. 63 C. C 4-bromo-(cyclopentylsulfonyl)benzene; m.p. 76 C; (1H NMR, 200 Mhz, CDCl3: 3.47 ppm, m, 1H).

Reference： [1]Patent: US5620966,1997,A

7
[ 106-37-6 ]
[ 70399-02-9 ]

Reference： [1]Journal of Organic Chemistry,1979,vol. 44,p. 2642 - 2646

8
[ 70399-02-9 ]
4'-(propane-2-sulfonyl)-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 5198 - 5218

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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P306	IF ON CLOTHING:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
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P320
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P321
P322
P330	Rinse mouth.
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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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
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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
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H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
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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
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H351	Suspected of causing cancer
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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. 70399-02-9 ]

Quality Control of [ 70399-02-9 ]

Related Doc. of [ 70399-02-9 ]

Product Details of [ 70399-02-9 ]

Computed Properties of [ 70399-02-9 ]

Safety of [ 70399-02-9 ]

Application In Synthesis of [ 70399-02-9 ]

[ 70399-02-9 ] Synthesis Path-Upstream 1~4

[ 70399-02-9 ] Synthesis Path-Downstream 1~8

Related Functional Groups of [ 70399-02-9 ]

Bromides

Sulfones

Aryls

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
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