[ CAS No. 530081-57-3 ] {[proInfo.proName]}

Name: 530081-57-3|1-((4-Bromophenyl)sulfonyl)azetidine|98%
Brand: Ambeed
SKU: A559502
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Quality Control of [ 530081-57-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 530081-57-3 ]

CAS No. :	530081-57-3	MDL No. :	MFCD07363814
Formula :	C₉H₁₀BrNO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDIDQNAFUFFXTB-UHFFFAOYSA-N
M.W :	276.15	Pubchem ID :	7213242
Synonyms :

Calculated chemistry of [ 530081-57-3 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.55
TPSA :	45.76 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.326 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.928 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.126 mg/ml ; 0.000457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

Safety of [ 530081-57-3 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 530081-57-3 ]

* 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.

Downstream synthetic route of [ 530081-57-3 ]

[ 530081-57-3 ] Synthesis Path-Downstream 1~13

1
[ 530081-57-3 ]
[ 73183-34-3 ]
C₁₅H₂₂BNO₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With anhydrous potassium acetate In 1,4-dioxane at 110℃; for 16h;	B.6 378 mg of 1-(4-bromo-benzenesulfonyl)-azetidine (compound C3) are dissolved in 10 ml of oxygen- free dioxane under an atmosphere of dry nitrogen. Subsequently, 383 mg of bis(pinacolato)diboron, 30 mg of Pd(CI)2(dppf) ' CH2CI2, 23 mg of DPPF (1 ,1'-bis(diphenylphosphino)-ferrocene), and 403 mg of potassium acetate are added. The reaction mixture is heated at 1100C for 16 hours during which time the former yellowish suspension becomes black (LC-MS monitoring for boronic ester intermediate). Thereafter, 300 mg of 7-[2-(6-bromo-3/-/-imidazo[4,5-b]pyridin-2-yl)-ethyl]-azepan-2-one (compound C1), 2.70 ml of aqueous sodium carbonate solution (strength 2.0 M), and 66 mg of frans-dichloro- bis(tricyclohexyl-phosphine)-palladium(ll) are added and the reaction mixture is heated at 1100C for 72 hours. Subsequently, the mixture is diluted with 50 ml of water and extracted three times each with 100 ml of dichloromethane. The organic layer is separated, dried using Na2SO4 (solid) and concentrated in vacuo. The resulting crude material is purified by chromatography on flash silica gel (eluent gradient: dichloromethane / 0-10 vol.% ethanol) to yield 187 mg of the title compound as an oil. ESI-MS: 454.2 (MH+). TLC: Rf = 0.29 (dichloromethane/ethanol 10:1 parts by volume)
	With palladium (II) [1,1'-bis(diphenylphosphanyl)ferrocene] dichloride; anhydrous potassium acetate In 1,4-dioxane at 20 - 120℃; for 18h; Inert atmosphere;	10 Synthesis of Compound 10-2 Compound 10-1 (5.00 g, 17.9 mmol) was dissolved in dioxane (100 mL) at room temperature under nitrogen protection, followed by the addition of bis(pinacolato)diboron (5.01g, 19.73mmol), potassium acetate (5.28g, 53.80mmol) and [1,1'-bis(diphenylphosphino)ferrocene]dichloride Palladium dichloromethane complex (0.73 g, 0.90 mmol), the reaction mixture was heated to 70°C and stirred for 2 hours, then heated to 120°C and stirred for 16 hours. After completion of the reaction, the reaction mixture was cooled to room temperature, poured into water (100 mL), and extracted with ethyl acetate (100 mL×3). The organic phases were combined, washed with saturated brine (200 mL), and dried over anhydrous sodium sulfate. After filtration, the filtrate was concentrated under reduced pressure. The obtained residue was separated by column chromatography (petroleum ether/ethyl acetate, volume ratio: V/V=1/1) to obtain compound 10-2.

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2006/103255, 2006, A1 Location in patent: Page/Page column 32
[2]- CN114591315, 2022, A Location in patent: Paragraph 0294-0298

2
[ 503-29-7 ]
[ 98-58-8 ]
[ 530081-57-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In dichloromethane; water at 20℃; for 17h;	C.3 4.09 g of azetidine are dissolved in a two-phase solvent system of 200 ml of dichloromethane and 130 ml of an aqueous potassium carbonate solution (strength 4.0 M). Subsequently, a solution of 15.25 g of commercially available 4-bromo-benzenesulfonyl chloride in 70 ml of dichloromethane is slowly added to the reaction mixture. Thereafter, the mixture is vigorously stirred for 17 hours at room temperature. For extraction, 200 ml of dichloromethane and 100 ml of water are added. The organic layer is dried using Na2SO4, filtered with suction, and concentrated in vacuo to yield 15.22 g of the title compound as a colorless, amorphous solid of m.p. 145°C. ESI-MS: 276.1/278.0 (MH+, 100%:95%). TLC: Rf = 0.59 (dichloromethane/ ethanol 10:1 parts by volume)
	In dichloromethane at 15 - 25℃; Inert atmosphere;	1-((4-bromophenyl)sulfonyl)azetidine General procedure: To the solution of 4-bromobenzene-l-sulfonyl chloride (507 mg, 1.98 mmol) in DCM (6.0 mL), was added azetidine (280 mg, 4.90 mmol) and the reaction mixture was stirred at room tempearture under nitrogen overnight. The reaction was then quenched by addition of saturated aqueous NH4C1 and the reaction mixture was extracted with DCM (x 3). The organic layers were washed with water, dried over sodium sulfate, filtered and concentrated in vacuo. The residue was purified by silica chromatography, eluting with 0-60% EtOAc in hexanes to afford 1-24-1 as a solid. LRMS (ESI) calc'd for C9HnBrN02S [M+H]+: 278, found 278. 1H NMR (600 MHz, CDC13): δ 7.73 (d, 2H, / = 8.6 Hz), 7.70 (d, 2H, / = 8.6 Hz), 3.79 (t, 4H, / = 7.4 Hz), 2.11 (pentet, 2H, / = 7.9 Hz).

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2006/103255, 2006, A1 Location in patent: Page/Page column 34
[2]Current Patent Assignee: PHARMARON INC - WO2014/146492, 2014, A1 Location in patent: Page/Page column 61

Yield	Reaction Conditions	Operation in experiment
93%
	With N-ethyl-N,N-diisopropylamine In dichloromethane at 15 - 25℃;	4-bromo-N-isopro ylbenzenesulfonamide General procedure: To a solution of propan-2-amine (160 mg, 2.6 mmol) and DIPEA (780 mg, 6.0 mmol) in CH2CI2 (7 mL) was added a solution of 4-bromobenzene-l-sulfonyl chloride (510 mg, 2.0 mmol) in CH2CI2 (14 mL). The resulting reaction mixture was stirred at rt overnight, then was poured into water (20 mL), and extracted with CH2CI2 (3 x 15 ml). The combined organic layers were concentrated in vacuo to afford a residue that was purified by column chromatography on silica (pet ether/EtOAc: 20/1) to give 4-bromo-N- isopropylbenzenesulfonamide. 1H NMR (400 MHz, CDC13): δ 7.75 - 7.72 (m, 2 H), 7.65 - 7.62 (m, 2 H), 4.43 (d, / = 7.52 Hz, 1 H), 3.49 - 3.44 (m, 1 H), 1.08 (d, / = 6.4 Hz, 6 H).

4
[ 530081-57-3 ]
[ 934758-28-8 ]
6-[4-(azetidine-1-sulfonyl)-phenyl]-2-[2-(4-methoxy-pyridin-2-yl)-vinyl]-oxazolo[4,5-b]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 1-((4-bromophenyl)sulfonyl)azetidine With potassium acetate; bis(pinacol)diborane In 1,4-dioxane at 160℃; for 0.666667h; Microwave irradiation; Stage #2: 6-bromo-2-[2-(4-methoxy-pyridin-2-yl)-vinyl]-oxazolo[4,5-b]pyridine With sodium carbonate In 1,4-dioxane; water at 140℃; for 0.333333h; Microwave irradiation;	A6 Example A6; 6-[4-(Azetidine-1-sulfonyl)-phenyl]-2-[2-(4-methoxy-pyridin-2-yl)-vinyl]-oxazolo[4,5- b]pyridine; A stirred mixture of 0.14 g (0.50 mmol) 1-(4-bromo-benzenesulfonyl)-azetidine, 0.14 g (0.55 mmol) bis(pinacolato)-diboron, 8.3 mg (0.015 mmol) 1 ,1'-bis(diphenylphosphino)ferrocene (dppf), 11 mg (0.015 mmol) PdCI2(dppf)xCH2CI2 and 0.15 g (1.50 mmol) potassium acetate in 3 ml absolute dioxane is heated to 16O0C for 40 min with a microwave equipment. After cooling to room temperature 0.11 g (0.33 mmol) 6-bromo-2-[2-(4-methoxy-pyridin-2-yl)-vinyl]-oxazolo[4,5-b]pyridine (starting compound A2), 15.0 mg (0.02 mmol) PdCI2(PcHeX)3 and 1 ml of a 2 N aqueous Na2CO3 solution are added to the EPO reaction mixture. The suspension is heated again with a microwave equipment to 14O0C for 20 min. For workup, the mixture is poured into 100 ml water and then extracted three times with CH2CI2- The combined organic phases are dried over MgSO4, filtered and concentrated in vacuo. Subsequent purification by silica gel chromatography [CH2CI2/CH3OH (98/2 parts by volume)] affords the title compound (0.34 g) as yellow crystals. The mass spectrum shows the molecular peak MH+ at 449.2 Da.

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2007/45622, 2007, A1 Location in patent: Page/Page column 33-34

5
[ 530081-57-3 ]
[ 1259614-15-7 ]
methyl 3-(4-(azetidin-1-ylsulfonyl)phenoxy)-5-((1-methoxypropan-2-yl)oxy)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	With copper(l) iodide; 2,2,6,6-tetramethylheptane-3,5-dione; caesium carbonate In N,N-dimethyl-formamide at 120℃; for 3h; Microwave irradiation; Inert atmosphere;	Step 2: Synthesis of Methyl Benzoates 26a-j General procedure: N,N-dimethylformamide (5 mL) was added to the mixture of 25 (5.0 mmol, 1.0 equiv.), 4-bromophenyl derivatives (6.0 mmol, 1.2 equiv.), cesium carbonate (10.0 mmol, 2.0 equiv.), copper(I) iodide (2 mmol, 0.4 equiv.) and 2,2,6,6-tetramethyl-3,5-heptanedione (4.0 mmol, 0.8 equiv), and the mixture was stirred in a microwave reactor under argon for 3 h at 120 °C. After the reaction vials were cooled to room temperature and filtered over celite the filtrate was washed with saturated aqueous ammonium chloride and brine successively, dried over anhydrous sodium sulfate, and concentrated in vacuum. The resulting residue was purified by silica gel chromatography (ethyl acetate/petroleum ether, v/v, 25:75 to 50:50) to afford methyl benzoate 26a-j.

Reference： [1]Wang, Zhengyu; Shi, Xiaofan; Zhang, Huan; Yu, Liang; Cheng, Yanhua; Zhang, Hefeng; Zhang, Huibin; Zhou, Jinpei; Chen, Jing; Shen, Xu; Duan, Wenhu [European Journal of Medicinal Chemistry, 2017, vol. 139, p. 128 - 152]

6
azetidine hydrochloride [ No CAS ]
[ 98-58-8 ]
[ 530081-57-3 ]

Yield	Reaction Conditions	Operation in experiment
88.7%	With triethylamine In tetrahydrofuran; water	A91.5 Step-5. Synthesis of l-(4-bromobenzenesulfonyl)azetidine (A91.10) A solution of 4-bromobenzene-l-sulfonyl chloride (A91.8) (10 g, 39.1 mmol) in tetahydrofuran (200 mL) was added dropwise to a solution of azetidine hydrochloride (A91.9) (7.31 g, 7.31 g) and triethylamine (15.7 g, 156 mmol, 21.6 mL) in water (100 mL) at 0 OC. The solution was stirred for 12 hours at room temperature and evaporated. The resulting mass was suspended in water (200 mL) and extracted with ethyl acetate (200 mL). The organic layer was washed with water (200 mL), 5% aq solution of hydrochloric acid (200 mL), brine (200 mL), dried over sodium sulfate and evaporated under reduced pressure to afford l-(4- bromobenzenesulfonyl)azetidine as white powder (A91.10) (10 g, 36.2 mmol, 95% purity, 88.7% yield).

Reference： [1]Current Patent Assignee: CASMA THERAPEUTICS - WO2021/127337, 2021, A1 Location in patent: Paragraph 0680

7
[ 530081-57-3 ]
lithium-4-(azetidine-1-sulfonyl)benzene-1-sulfinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 1-((4-bromophenyl)sulfonyl)azetidine With n-butyllithium In tetrahydrofuran; hexane at -78℃; Inert atmosphere; Stage #2: With sulfur dioxide In tetrahydrofuran at -78℃;	A91.6 Step-6. Synthesis oflithium-4-(azetidine-l-sulfonyl)benzene-l-sulfinate (A91.il) 2.5M solution of n-butyllithium (2.54 g, 39.8 mmol, 15.9 mL) in hexane was added dropwise for 30 min to a solution of l-(4-bromobenzenesulfonyl)azetidine (A91.10) (10 g, 36.2 mmol) in tetrahydrofuran (250 mL) maintained under nitrogen atmosphere at -78°C. The resulting solution was stirred at -78 °C for 2 h. Sulfur dioxide (23 g, 362 mmol) solution in tetrahydrofuran (200 mL) was added to the solution at -78 °C for 30 sec. After, ether (200 mL) was added and the precipitate was collected by filtration. The solid was washed with ether (100 mL x 2) and dried in vacuum to give lithium-4-(azetidine-l-sulfonyl)benzene-l-sulfmate as a white solid (A91.i l) (9 g, 33.6 mmol, 90% purity, 83.7% yield).

Reference： [1]Current Patent Assignee: CASMA THERAPEUTICS - WO2021/127337, 2021, A1 Location in patent: Paragraph 0681

8
[ 530081-57-3 ]
4-(azetidine-1-sulfonyl)benzene-1-sulfonyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / -78 °C / Inert atmosphere 1.2: -78 °C 2.1: sulfuryl dichloride / dichloromethane

Reference： [1]Current Patent Assignee: CASMA THERAPEUTICS - WO2021/127337, 2021, A1

9
[ 530081-57-3 ]
4-(azetidine-1-sulfonyl)-N-[2-(4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}piperidin-1-yl)-3-fluorophenyl]benzene-1-sulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / -78 °C / Inert atmosphere 1.2: -78 °C 2.1: sulfuryl dichloride / dichloromethane 3.1: pyridine / acetonitrile / 24 h / 20 °C

Reference： [1]Current Patent Assignee: CASMA THERAPEUTICS - WO2021/127337, 2021, A1

10
[ 530081-57-3 ]
C₂₉H₃₅FN₄O₆S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium (II) [1,1'-bis(diphenylphosphanyl)ferrocene] dichloride; anhydrous potassium acetate / 1,4-dioxane / 18 h / 20 - 120 °C / Inert atmosphere 2: anhydrous sodium carbonate; methanesulfonato (2-di-tert-butylphosphino-3,4,5,6-tetramethyl-2’,4’,6’-triisopropyl-1,1-biphenyl)(2’-amino-1,1‘-biphenyl-2-yl) palladium(II) / N,N-dimethyl-formamide / 12 h / 20 - 65 °C / Inert atmosphere

Reference： [1]- CN114591315, 2022, A

11
[ 530081-57-3 ]
(S)-N-((S)-2-(4'-(azetidin-1-ylsulfonyl)-3-fluoro-[1,1'-biphenyl]-4-yl)-1-cyanoethyl)-1,4-oxazepane-2-carboxamide formic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium (II) [1,1'-bis(diphenylphosphanyl)ferrocene] dichloride; anhydrous potassium acetate / 1,4-dioxane / 18 h / 20 - 120 °C / Inert atmosphere 2: anhydrous sodium carbonate; methanesulfonato (2-di-tert-butylphosphino-3,4,5,6-tetramethyl-2’,4’,6’-triisopropyl-1,1-biphenyl)(2’-amino-1,1‘-biphenyl-2-yl) palladium(II) / N,N-dimethyl-formamide / 12 h / 20 - 65 °C / Inert atmosphere 3: 0.33 h / 50 °C

Reference： [1]- CN114591315, 2022, A

12
[ 530081-57-3 ]
C₂₉H₃₄F₂N₄O₆S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium (II) [1,1'-bis(diphenylphosphanyl)ferrocene] dichloride; anhydrous potassium acetate / 1,4-dioxane / 18 h / 20 - 120 °C / Inert atmosphere 2: anhydrous sodium carbonate; methanesulfonato (2-di-tert-butylphosphino-3,4,5,6-tetramethyl-2’,4’,6’-triisopropyl-1,1-biphenyl)(2’-amino-1,1‘-biphenyl-2-yl) palladium(II) / N,N-dimethyl-formamide / 3 h / 20 - 60 °C / Inert atmosphere

Reference： [1]- CN114591315, 2022, A

13
[ 530081-57-3 ]
(S)-N-((S)-2-(4'-(azetidin-1-ylsulfonyl)-2,5-difluoro-[1,1'-biphenyl]-4-yl)-1-cyanoethyl)-1,4-oxazepane-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium (II) [1,1'-bis(diphenylphosphanyl)ferrocene] dichloride; anhydrous potassium acetate / 1,4-dioxane / 18 h / 20 - 120 °C / Inert atmosphere 2: anhydrous sodium carbonate; methanesulfonato (2-di-tert-butylphosphino-3,4,5,6-tetramethyl-2’,4’,6’-triisopropyl-1,1-biphenyl)(2’-amino-1,1‘-biphenyl-2-yl) palladium(II) / N,N-dimethyl-formamide / 3 h / 20 - 60 °C / Inert atmosphere 3: sulfuric acid / 1,4-dioxane / 0.33 h / 20 - 50 °C

Reference： [1]- CN114591315, 2022, A

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P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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
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. 530081-57-3 ] {[proInfo.proName]}

Quality Control of [ 530081-57-3 ]

Related Doc. of [ 530081-57-3 ]

Product Details of [ 530081-57-3 ]

Calculated chemistry of [ 530081-57-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 530081-57-3 ]

Application In Synthesis of [ 530081-57-3 ]

[ 530081-57-3 ] Synthesis Path-Downstream 1~13

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry