[ CAS No. 116437-41-3 ] {[proInfo.proName]}

Name: 116437-41-3|tert-Butyl (4-oxo-4-phenylbutyl)carbamate|97%
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SKU: A115386
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Quality Control of [ 116437-41-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 116437-41-3 ]

SDS Specification

Alternatived Products of [ 116437-41-3 ]

Product Details of [ 116437-41-3 ]

CAS No. :	116437-41-3	MDL No. :	MFCD08060130
Formula :	C₁₅H₂₁NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAEFUAYRWLKGRC-UHFFFAOYSA-N
M.W :	263.33	Pubchem ID :	14267858
Synonyms :

Calculated chemistry of [ 116437-41-3 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.8
TPSA :	55.4 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.402 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.102 mg/ml ; 0.000387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00806 mg/ml ; 0.0000306 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Safety of [ 116437-41-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 116437-41-3 ]

* 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 [ 116437-41-3 ]
Downstream synthetic route of [ 116437-41-3 ]

[ 116437-41-3 ] Synthesis Path-Upstream 1~5

1
[ 85909-08-6 ]
[ 100-58-3 ]
[ 116437-41-3 ]

Yield	Reaction Conditions	Operation in experiment
96%	Stage #1: at -78℃; for 2 h; Stage #2: With hydrogenchloride In tetrahydrofuran; water	Step A: Preparation of (4-oxo-4-phenylbutyl^')-carbamic acid tert-butyl ester: To a solution of 2-oxo-pyrrolidine-l-carboxylic acid tert-butyl ester (7.03 g, 38 mmol) in THF (130 mL) was added phenylmagnesium bromide (1.0 M solution, 50 mL) at -78 °C. After stirring for 2 hour at -78 °C, HCl (2 M, 35 mL) was added to quench the reaction, which was then warmed to room temperature and the aqueous layer was extracted with EtOAc (2 x 100 mL). The combined organics were washed with brine (50 mL) and dried over Na₂SO₄, filtered and concentrated under reduced pressure to afford 9.56 g (96percent yield) of the desired product.
60.6%	Stage #1: at -78℃; for 0.666667 h; Stage #2: With water In tetrahydrofuran	Phenylmagnesium bromide 1M in THF solution (31.9 mL, 31.0 mmol) (Aldrich) was added to a solution of tert-butyl 2-oxopyrrolidine-1-carboxylate (5.0 g, 24.3 mmol) (Aldrich) in THF (100 mL) at -78° C. Mixture was stirred at -78° C. for 40 minutes and then poured into brine. The aqueous phase was extraced with ethyl acetate (2.x.) and the combined organic phase was dried (magnesium sulfate), filtered, and concentrated. The residue was purified by flash chromatography eluting with 5-40percent ethyl acetate in hexanes to give tert-butyl 4-oxo-4-phenylbutylcarbamate. (Yield 4.31 g, 60.6percent).

Reference： [1] Patent: WO2006/44825, 2006, A2, . Location in patent: Page/Page column 55
[2] Patent: US2012/184542, 2012, A1, . Location in patent: Page/Page column 109
[3] Organic Letters, 2011, vol. 13, # 16, p. 4348 - 4351

2
[ 108-86-1 ]
[ 85909-08-6 ]
[ 116437-41-3 ]

Reference： [1] Organic Letters, 2017, vol. 19, # 16, p. 4215 - 4218
[2] Journal of Organic Chemistry, 1989, vol. 54, # 1, p. 228 - 234

3
[ 24424-99-5 ]
[ 116437-41-3 ]

Reference： [1] Journal of the American Chemical Society, 2006, vol. 128, # 7, p. 2224 - 2225
[2] Organic Letters, 2003, vol. 5, # 22, p. 4227 - 4230
[3] Journal of Organic Chemistry, 1989, vol. 54, # 1, p. 228 - 234
[4] Organic Letters, 2011, vol. 13, # 16, p. 4348 - 4351

4
[ 85909-08-6 ]
[ 116437-41-3 ]

Reference： [1] Organic Letters, 2003, vol. 5, # 22, p. 4227 - 4230
[2] Journal of the American Chemical Society, 2006, vol. 128, # 7, p. 2224 - 2225

5
[ 672-78-6 ]
[ 154874-88-1 ]
[ 116437-41-3 ]

Reference： [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 21, p. 3499 - 3512

[ 116437-41-3 ] Synthesis Path-Downstream 1~31

1
[ 108-86-1 ]
[ 85909-08-6 ]
[ 116437-41-3 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution PhBr (8 g, 50.95 mmol, 5.37 mL) in THF (150 mL) was cooled to -78C and added n-BuLi (2.5 M, 26.50 mL). The mixture was stirred at -78C for 15min. Then tert-butyl 2-oxopyrrolidine-1-carboxylate (10.38 g, 56.05 mmol, 9.52 mL) in THF (20 mL) was added at -78C. The mixture was stirred at -78C for 15min. TLC and LC-MS showed the reaction was completed and main peak was title product. H 2O (100 mL) was added. The mixture was extracted with EA (200 mL). The organic layer was washed with water and brine, dried over with Na 2SO 4, filtered and concentrated to afford tert-butyl (4-oxo-4-phenylbutyl) carbamate (14 g, crude) as yellow solid.

Reference： [1]Organic Letters,2017,vol. 19,p. 4215 - 4218
[2]Journal of Organic Chemistry,1989,vol. 54,p. 228 - 234
[3]Patent: WO2019/210828,2019,A1 .Location in patent: Paragraph 0239; 0240; 0241

2
[ 116437-41-3 ]
[ 700-91-4 ]

Yield	Reaction Conditions	Operation in experiment
3.5 g	With hydrogenchloride; In water; toluene; at 65℃; for 12h;	To a mixture of tert-butyl (4-oxo-4-phenylbutyl) carbamate (12.3 g, 46.71 mmol) in Toluene (61.5 mL) was added HCl (12 M, 8.56 mL). The mixture was stirred at 65C for 12hr. TLC showed the reaction was completed. The reaction mixture was extracted with EA (50 mL). The aqueous layer was collected, adjusted to pH = 10 by saturated NaHCO 3 solution, extracted with EA (50 mL). The organic layer was washed with brine, dried over with Na 2SO 4, filtered and concentrated. The residue was purified by silica gel (elent: PE: EA = 50: 1 to 10: 1) to afford 5-phenyl-3,4-dihydro-2H-pyrrole (3.5 g, 22.90 mmol, 49.03% yield) as light yellow solid. 1H NMR (400MHz, CDCl 3) delta ppm: 7.89-7.81 (m, 2H), 7.44-7.41 (m, 2H), 4.08 (br t, J=7.4 Hz, 2H), 2.96 (br t, J=8.2 Hz, 2H), 2.05 (dd, J=7.4, 8.5 Hz, 2H).

Reference： [1]Journal of Organic Chemistry,1989,vol. 54,p. 228 - 234
[2]Organic Letters,2017,vol. 19,p. 4215 - 4218
[3]Patent: WO2019/210828,2019,A1 .Location in patent: Paragraph 0242; 0243

3
[ 85909-08-6 ]
phenylmagnesium bromide [ No CAS ]
[ 116437-41-3 ]

Reference： [1]Organic Letters,2003,vol. 5,p. 4227 - 4230
[2]Journal of the American Chemical Society,2006,vol. 128,p. 2224 - 2225

4
[ 116437-41-3 ]
phenylmagnesium bromide [ No CAS ]
[ 700-91-4 ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 2224 - 2225

5
[ 24424-99-5 ]
[ 116437-41-3 ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 2224 - 2225
[2]Organic Letters,2003,vol. 5,p. 4227 - 4230
[3]Journal of Organic Chemistry,1989,vol. 54,p. 228 - 234
[4]Organic Letters,2011,vol. 13,p. 4348 - 4351
[5]Organic Letters,2019,vol. 21,p. 7223 - 7227

6
[ 85909-08-6 ]
[ 100-58-3 ]
[ 116437-41-3 ]

Yield	Reaction Conditions	Operation in experiment
96%		Step A: Preparation of (4-oxo-4-phenylbutyl')-carbamic acid tert-butyl ester: To a solution of 2-oxo-pyrrolidine-l-carboxylic acid tert-butyl ester (7.03 g, 38 mmol) in THF (130 mL) was added phenylmagnesium bromide (1.0 M solution, 50 mL) at -78 C. After stirring for 2 hour at -78 C, HCl (2 M, 35 mL) was added to quench the reaction, which was then warmed to room temperature and the aqueous layer was extracted with EtOAc (2 x 100 mL). The combined organics were washed with brine (50 mL) and dried over Na2SO4, filtered and concentrated under reduced pressure to afford 9.56 g (96% yield) of the desired product.
60.6%		Phenylmagnesium bromide 1M in THF solution (31.9 mL, 31.0 mmol) (Aldrich) was added to a solution of tert-butyl 2-oxopyrrolidine-1-carboxylate (5.0 g, 24.3 mmol) (Aldrich) in THF (100 mL) at -78 C. Mixture was stirred at -78 C. for 40 minutes and then poured into brine. The aqueous phase was extraced with ethyl acetate (2×) and the combined organic phase was dried (magnesium sulfate), filtered, and concentrated. The residue was purified by flash chromatography eluting with 5-40% ethyl acetate in hexanes to give tert-butyl 4-oxo-4-phenylbutylcarbamate. (Yield 4.31 g, 60.6%).

Reference： [1]Patent: WO2006/44825,2006,A2 .Location in patent: Page/Page column 55
[2]Organic Letters,2019,vol. 21,p. 7223 - 7227
[3]Patent: US2012/184542,2012,A1 .Location in patent: Page/Page column 109
[4]Organic Letters,2011,vol. 13,p. 4348 - 4351

7
[ 265644-03-9 ]
[ 116437-41-3 ]
[ 1079843-41-6 ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; In ethanol; for 72h;Heating / reflux;	Step C: Preparation of f4-IY2.5-difluorobenzoylVhydrazono1-4- phenylbutvU-carbamic acid tert-butyl ester: To a solution of (4-oxo-4-phenylbutyl)- carbamic acid tert-butyl ester (3.2 g, 12.2 mmol) and 2,5-difluorobenzoic acid hydrazide (2.1 g, 12 mmol) in EtOH (40 mL) was added HOAc (0.5 mL). The reaction was then heated to reflux and stirred for 3 days. The reaction mixture was then cooled to room55 EPO <DP n="57"/>temperature and concentrated to give desired product (5.1 g).

Reference： [1]Patent: WO2006/44825,2006,A2 .Location in patent: Page/Page column 55-56

8
[ 1079843-51-8 ]
[ 116437-41-3 ]
[ 885060-12-8 ]

Yield	Reaction Conditions	Operation in experiment
90%	In ethanol; dichloromethane; at 20℃; for 72h;	Step A: Preparation of (3-r5-(3-fluorophenviy2-phenyl-2.3-dihvdro-57 EPO <DP n="59"/>[1.3.41thiadiazol-2-yll-propyl\|-carbamic acid tert-butyl ester: To a solution of (4-oxo-4- phenylbutyl)-carbamic acid tert-butyl ester (2.2 g, 8.5 mmol) in ethanol/DCM (30 mL/10 mL) was added 3-fluorothiobenzoic acid hydrazide (Takasugi, J. J.; Buckwalter, B. L. European patent EP 1004241, 2004) (1.2 g, 7.1 mmol) at room temperature. After stirring for 3 days, the reaction mixture was concentrated and purified by flash column chromatography (20:1 Hexanes/EtOAc) to provide the product (2.65 g, 90%).

Reference： [1]Patent: WO2006/44825,2006,A2 .Location in patent: Page/Page column 57-58

9
[ 116437-41-3 ]
[4-(Hydroxyimino)-4-phenylbutyl]carbamic acid, 1,1-dimethylethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With hydroxylamine hydrochloride; sodium acetate trihydrate; In ethanol;	a [4-(Hydroxyimino)-4-phenylbutyl]carbamic acid, 1,1-dimethylethyl ester A mixture of 1,1-dimethylethyl 4-oxo-4-phenylbutylcarbamate (2.4 g, 9.1 mmol), hydroxylamine hydrochloride (1.27 g, 2 equiv.) and sodium acetate trihydrate (2.5 g, 2 equiv.) was stirred and heated under reflux in 20% aqueous ethanol (60 ml) for 7 h. The reaction mixture was then concentrated and the residue partitioned between saturated aqueous sodium bicarbonate (100 ml) and ethyl acetate (200 ml). The organic extract was dried over magnesium sulphate and concentrated to afford a colourless solid (2.4 g, 95%). MS APCI+vem/z 279 ([M+H]+). 1H NMR 300 MHz (d6-DMSO) 11.18 (1H, s), 7.67-7.61 (2H, m), 7.42-7.33 (3H, m), 6.83 (1H, t), 2.95 (2H, q), 2.72-2.53 (2H, m), 1.57 (2H, quintet), 1.37 (9H, s).

Reference： [1]Patent: US2003/105161,2003,A1

10
[ 24424-99-5 ]
[ 116437-41-3 ]
[ 174311-02-5 ]

Reference： [1]Organic Letters,2011,vol. 13,p. 4348 - 4351

11
[ 116437-41-3 ]
[ 357443-58-4 ]

Reference： [1]Patent: US2012/184542,2012,A1

12
[ 116437-41-3 ]
[ 1386980-59-1 ]

Reference： [1]Patent: US2012/184542,2012,A1

13
[ 116437-41-3 ]
[ 1386982-08-6 ]

Reference： [1]Patent: US2012/184542,2012,A1

14
[ 116437-41-3 ]
(E)-tert-butyl 4-(hydroxyimino)-4-phenylbutylcarbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88.5%	With hydroxylamine hydrochloride; sodium acetate; In ethanol; water; for 5h;Reflux;	A stirred suspension of tert-butyl 4-oxo-4-phenylbutylcarbamate (4.31 g, 16.4 mmol) in ethanol (24 mL) was treated with a mixture of hydroxylamine hydrochloride (2.27 g, 32.7 mmol) and sodium acetate (2.82 g, 34.4 mmol) in water (24 mL). The mixture was heated at reflux for 5 hours. After cooling to room temperature, water was added and the mixture was extracted with dichloromethane (2×). The combined organic phase was washed with brine, dried (magnesium sulfate), filtered, and concentrated to give (E)-tert-butyl 4-(hydroxyimino)-4-phenylbutyl carbamate. (Yield 4.03 g, 88.5%).

Reference： [1]Patent: US2012/184542,2012,A1 .Location in patent: Page/Page column 109

15
[ 672-78-6 ]
[ 154874-88-1 ]
5-phenyl-2,3-dihydro-pyrrole-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
[ 116437-41-3 ]

Reference： [1]Organic and Biomolecular Chemistry,2014,vol. 12,p. 3499 - 3512

16
5-phenyl-2,3-dihydro-pyrrole-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
[ 116437-41-3 ]

Reference： [1]Angewandte Chemie - International Edition,2014,vol. 53,p. 11338 - 11341
Angew. Chem.,2014,vol. 126-42,p. 11520 - 11523,4

17
[ 116437-41-3 ]
[ 700-91-4 ]
[ 1006-64-0 ]

Reference： [1]Journal of the American Chemical Society,2016,vol. 138,p. 5781 - 5784

18
[ 116437-41-3 ]
[ 26977-05-9 ]

Reference： [1]Journal of the American Chemical Society,2016,vol. 138,p. 5781 - 5784

19
[ 116437-41-3 ]
tert-butyl N-(4-hydroxy-4-phenylbutyl)carbamate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2016,vol. 138,p. 5781 - 5784

20
[ 116437-41-3 ]
[ 56523-47-8 ]

Reference： [1]Organic Letters,2017,vol. 19,p. 4215 - 4218

21
[ 116437-41-3 ]
[ 700-91-4 ]
[ 56523-47-8 ]

Reference： [1]Organic Letters,2017,vol. 19,p. 4215 - 4218

22
[ 116437-41-3 ]
C₁₀H₁₁N*H⁽¹⁺⁾ [ No CAS ]

Reference： [1]Organic Letters,2017,vol. 19,p. 4215 - 4218

23
[ 116437-41-3 ]
tert-butyl (5-phenyl-3,4-dihydro-2H-pyrrol-2-yl)carbamate [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 9477 - 9484

24
[ 116437-41-3 ]
C₁₀H₂₀N₂O₃ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 9477 - 9484

25
[ 116437-41-3 ]
tert-butyl (4-phenyl-4-(((4-(trifluoromethyl)benzoyl)oxy)imino)butyl)carbamate [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 9477 - 9484

26
[ 227751-84-0 ]
[ 100-58-3 ]
[ 116437-41-3 ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 9477 - 9484

27
[ 116437-41-3 ]
tert-butyl (R)-(4-hydroxy-4-phenylbutyl)carbamate [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 7223 - 7227

28
[ 116437-41-3 ]
2-methyl-2-phenylpyrrolidine [ No CAS ]

Reference： [1]Patent: WO2019/210828,2019,A1

29
[ 116437-41-3 ]
1-(4-bromophenyl)-2-methyl-2-phenylpyrrolidine [ No CAS ]

Reference： [1]Patent: WO2019/210828,2019,A1

30
[ 116437-41-3 ]
[ 56523-47-8 ]
(S)-2-phenylpyrrolidine [ No CAS ]

Reference： [1]Synthesis,2019,vol. 51,p. 2713 - 2719

31
[ 116437-41-3 ]
[ 700-91-4 ]
[ 56523-47-8 ]
(S)-2-phenylpyrrolidine [ No CAS ]

Reference： [1]Synthesis,2019,vol. 51,p. 2713 - 2719

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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
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:
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

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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. 116437-41-3 ] {[proInfo.proName]}

Quality Control of [ 116437-41-3 ]

Related Doc. of [ 116437-41-3 ]

Product Details of [ 116437-41-3 ]

Calculated chemistry of [ 116437-41-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 116437-41-3 ]

[ 116437-41-3 ] Synthesis Path-Upstream 1~5

[ 116437-41-3 ] Synthesis Path-Downstream 1~31

Related Functional Groups of [ 116437-41-3 ]

Aryls

Amides

Ketones

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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[ 116437-41-3 ]