[ CAS No. 40133-22-0 ] {[proInfo.proName]}

Name: 40133-22-0|2-(4-Bromophenyl)thiophene|97%
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3d Animation Molecule Structure of 40133-22-0

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Quality Control of [ 40133-22-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40133-22-0 ]

SDS Specification

Alternatived Products of [ 40133-22-0 ]

Product Details of [ 40133-22-0 ]

CAS No. :	40133-22-0	MDL No. :	MFCD05664340
Formula :	C₁₀H₇BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKOJJKOSNQXQGP-UHFFFAOYSA-N
M.W :	239.13	Pubchem ID :	7018298
Synonyms :

Calculated chemistry of [ 40133-22-0 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.46
TPSA :	28.24 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	3.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.0045 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00434 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00217 mg/ml ; 0.00000908 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.95

Safety of [ 40133-22-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 40133-22-0 ]

* 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 [ 40133-22-0 ]
Downstream synthetic route of [ 40133-22-0 ]

[ 40133-22-0 ] Synthesis Path-Upstream 1~17

1
[ 589-87-7 ]
[ 193978-23-3 ]
[ 40133-22-0 ]

Yield	Reaction Conditions	Operation in experiment
74.6%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In tetrahydrofuran; water; toluene for 5 h; Reflux	A mixture of 1-bromo-4-iodobenzene (2.0 g, 7.07 mmol), 4,4,5,5-tetramethyl-2-(thiophen-2-yl)-1,3,2-dioxaborolane (2.97 g, 14.1 mmol), Pd(PPh34 (408 mg, 0.35 mmol), and Na2CO3 (1.49 g, 14.1 mmol) were dissolved in toluene (40 mL), THF (15 mL), and H2O (15 mL) and the reaction mixture was refluxed for 5 h. After completion of the reaction (indicated by TLC), the solvent was removed under vacuum, H2O (30 mL) and CH2Cl2 (40 mL) were added. The organic layer was separated and dried on anhydrous MgSO4. The solvent was removed under reduced pressure. Then the crude product was purified by flash column chromatography on silica gel to give 2-(4-bromophenyl) thiophene (1.26 g, 74.6percent). Spectral data matched well with values reported in the literature.27 1HNMR (400 MHz, CDCl3: 7.48 (d, 3.6 Hz, 4 H), 7.29(d, 4.4 Hz, 2 H), 7.07 (dt, 1.4, 4.4 Hz, 1 H).

Reference： [1] Journal of Nanoscience and Nanotechnology, 2016, vol. 16, # 1, p. 910 - 919
[2] ChemPlusChem, 2017, vol. 82, # 5, p. 742 - 749

2
[ 1509927-77-8 ]
[ 40133-22-0 ]

Reference： [1] Organic Letters, 2014, vol. 16, # 1, p. 302 - 305

3
[ 188290-36-0 ]
[ 673-40-5 ]
[ 40133-22-0 ]

Reference： [1] Chemistry - A European Journal, 2018, vol. 24, # 67, p. 17651 - 17655
[2] RSC Advances, 2013, vol. 3, # 45, p. 23377 - 23388
[3] ACS Catalysis, 2015, vol. 5, # 6, p. 3900 - 3904
[4] Journal of Organic Chemistry, 1984, vol. 49, # 9, p. 1594 - 1603
[5] European Journal of Organic Chemistry, 2017, vol. 2017, # 46, p. 6986 - 6990
[6] European Journal of Organic Chemistry, 2017, vol. 2017, # 15, p. 2104 - 2107
[7] Chemical Communications, 2017, vol. 53, # 53, p. 7226 - 7229
[8] Chemistry of Materials, 2013, vol. 25, # 1, p. 90 - 97
[9] RSC Advances, 2017, vol. 7, # 73, p. 46132 - 46138

4
[ 188290-36-0 ]
[ 106-40-1 ]
[ 40133-22-0 ]

Reference： [1] Chemistry - A European Journal, 2015, vol. 21, # 37, p. 12894 - 12898
[2] Chemical Communications, 2016, vol. 52, # 38, p. 6431 - 6434
[3] Journal of Materials Chemistry A, 2017, vol. 5, # 47, p. 24920 - 24928

5
[ 1509927-68-7 ]
[ 40133-22-0 ]

Reference： [1] Organic Letters, 2014, vol. 16, # 1, p. 302 - 305

6
[ 6165-68-0 ]
[ 589-87-7 ]
[ 40133-22-0 ]

Reference： [1] Journal of Physical Chemistry B, 2001, vol. 105, # 37, p. 8845 - 8860

7
[ 589-87-7 ]
[ 5713-61-1 ]
[ 40133-22-0 ]

Reference： [1] Angewandte Chemie - International Edition, 2019, vol. 58, # 1, p. 211 - 215[2] Angew. Chem., 2019, vol. 131, # 1, p. 217 - 221,5

8
[ 589-87-7 ]
[ 54663-78-4 ]
[ 40133-22-0 ]

Reference： [1] Tetrahedron Letters, 2006, vol. 47, # 4, p. 599 - 603

9
[ 3437-95-4 ]
[ 5467-74-3 ]
[ 40133-22-0 ]

Reference： [1] Journal of Heterocyclic Chemistry, 2000, vol. 37, # 2, p. 281 - 286

10
[ 188290-36-0 ]
[ 5467-74-3 ]
[ 40133-22-0 ]

Reference： [1] Journal of Organic Chemistry, 2003, vol. 68, # 2, p. 578 - 580

11
[ 375826-25-8 ]
[ 40133-22-0 ]

Reference： [1] Journal of Organic Chemistry, 2001, vol. 66, # 23, p. 7925 - 7929

12
[ 1861-48-9 ]
[ 40133-22-0 ]

Reference： [1] Organic Letters, 2014, vol. 16, # 1, p. 302 - 305

13
[ 106-40-1 ]
[ 40133-22-0 ]

Reference： [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 46, p. 6986 - 6990
[2] Chemistry - A European Journal, 2018, vol. 24, # 67, p. 17651 - 17655

14
[ 188290-36-0 ]
[ 622-88-8 ]
[ 40133-22-0 ]

Reference： [1] Tetrahedron, 2002, vol. 58, # 40, p. 8055 - 8058

15
[ 649569-54-0 ]
[ 40133-22-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 22, p. 4729 - 4742

16
[ 4559-96-0 ]
[ 40133-22-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 22, p. 4729 - 4742

17
[ 188290-36-0 ]
[ 5467-74-3 ]
[ 40133-22-0 ]
[ 20608-85-9 ]

Reference： [1] Chemical Communications, 2011, vol. 47, # 42, p. 11671 - 11673

[ 40133-22-0 ] Synthesis Path-Downstream 1~7

1
[ 6165-68-0 ]
[ 589-87-7 ]
[ 40133-22-0 ]

Yield	Reaction Conditions	Operation in experiment
92%	With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In 1,4-dioxane; water monomer at 80℃; for 24h;	1.1 (1) Synthesis of Compound I-1 1-bromo-4-iodobenzene (33.8 g, 120 mmol), 2-thiopheneboronic acid (15.3 g, 120 mmol), potassium carbonate (21.5 g, 155 mmol), and tetrakis(triphenylphosphine)palladium (0) (1 mol %) are dissolved in 150 mL of 1,4-dioxane and 40 mL of H2O and then, stirred at 80° C. for 24 hours. When a reaction is complete, the resultant is extracted with H2O/chloroform and then, separated and purified through silica gel column chromatography (n-Hex only) to obtain 26.2 g of Compound 1-1. The yield is 92%. NMR (500 MHz, CD2Cl2): 7.53 (s, 4H), 7.36 (d, 1H), 7.35 (d, 1H), 7.12 (t, 1H).
92%	With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In 1,4-dioxane; water monomer at 80℃; for 24h;	1.1 (1) Synthesis of Compound I-1 1-bromo-4-iodobenzene (33.8 g, 120 mmol), 2-thiopheneboronic acid (15.3 g, 120 mmol), potassium carbonate (21.5 g, 155 mmol), and tetrakis(triphenylphosphine)palladium (0) (1 mol %) are dissolved in 150 mL of 1,4-dioxane and 40 mL of H2O and then, stirred at 80° C. for 24 hours. When a reaction is complete, the resultant is extracted with H2O/chloroform and then, separated and purified through silica gel column chromatography (n-Hex only) to obtain 26.2 g of Compound 1-1. The yield is 92%. NMR (500 MHz, CD2Cl2): 7.53 (s, 4H), 7.36 (d, 1H), 7.35 (d, 1H), 7.12 (t, 1H).
68%	Stage #1: 1,4-bromoiodobenzene With tetrakis-(triphenylphosphine)-palladium In 1,2-dimethoxyethane at 20℃; for 0.166667h; Stage #2: thiophene boronic acid With anhydrous sodium carbonate for 12h; Heating; Further stages.;

42%	With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In tetrahydrofuran; water monomer at 85℃; Inert atmosphere; Schlenk technique;
	With tetrakis-(triphenylphosphine)-palladium; anhydrous sodium carbonate In 1,2-dimethoxyethane; water monomer for 12h; Inert atmosphere; Reflux;

Reference： [1]Current Patent Assignee: SAMSUNG ELECTRONICS CO.,LTD. - US2022/64182, 2022, A1 Location in patent: Paragraph 0265-0268
[2]Current Patent Assignee: SAMSUNG ELECTRONICS CO.,LTD. - US2022/64182, 2022, A1 Location in patent: Paragraph 0265-0268
[3]Dingemans, Theo J.; Murthy, N. Sanjeeva; Samulski, Edward T. [Journal of Physical Chemistry B, 2001, vol. 105, # 37, p. 8845 - 8860]
[4]Yiu, Sze-Chun; Ho, Po-Yu; Kwok, Yan-Yi; He, Xiaojie; Wang, Yi; Yu, Wai-Hong; Ho, Cheuk-Lam; Huang, Shuping [Chemistry - A European Journal, 2022, vol. 28, # 19]
[5]Motohashi, Hirotaka; Kato, Miki; Mikami, Koichi [Journal of Organic Chemistry, 2019, vol. 84, # 10, p. 6483 - 6490]

2
[ 40133-22-0 ]
[ 33513-42-7 ]
[ 38401-70-6 ]

Yield	Reaction Conditions	Operation in experiment
	With trichlorophosphate In 1,2-dichloro-ethane for 17h; Heating;

Reference： [1]Noguchi, Toshiya; Hasegawa, Masahiro; Tomisawa, Kazuyuki; Mitsukuchi, Morihiro [Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 22, p. 4729 - 4742]

3
[ 4559-96-0 ]
[ 40133-22-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 4729 - 4742

4
[ 289-95-2 ]
[ 40133-22-0 ]
4-[5-(4-bromophenyl)thiophen-2-yl]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	Stage #1: PYRIMIDINE; 2-(4-bromophenyl)thiophene With trifluoroacetic acid In chloroform at 20℃; for 24h; Stage #2: With 6K⁽¹⁺⁾Fe⁽³⁺⁾6CN^(1-); potassium hydroxide In chloroform; water at 20℃; for 6h;	General procedure for the synthesis of 4-(het)arylpyrimidines (4a,b) General procedure: 2-Bromothiophene (2a) (174 μL, 1.8 mmol) [or a solution of 2-(4-bromo-phenyl)thiophene (2b) (430 mg, 1.8 mmol) in CHCl3 (3 mL)] was added to a solution of pyrimidine (1) (118 μL, 1.5 mmol) in CF3COOH (3 mL). The reaction mixture was stirred at room temperature for 24 h and evaporated. The solution of KOH (337 mg, 6.0 mmol, 4 equiv.) and K3Fe(CN)6 (988 mg, 3.0 mmol, 2 equiv.) in 10 mL water was added to residue. The resulting mixture was stirred for 6 h at room temperature; the precipitate formed was filtered off, washed with H2O and air dried. The residue was purified by flash column chromatography (hexane/ethyl acetate, 1:1) to afford the desired SNH-products (4a,b).

Reference： [1]Verbitskiy, Egor V.; Cheprakova, Ekaterina M.; Subbotina, Julia O.; Schepochkin, Aleksandr V.; Slepukhin, Pavel A.; Rusinov, Gennady L.; Charushin, Valery N.; Chupakhin, Oleg N.; Makarova, Nadezhda I.; Metelitsa, Anatoly V.; Minkin, Vladimir I. [Dyes and Pigments, 2014, vol. 100, # 1, p. 201 - 214]

5
[ 589-87-7 ]
[ 193978-23-3 ]
[ 40133-22-0 ]

Yield	Reaction Conditions	Operation in experiment
74.6%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In tetrahydrofuran; water; toluene for 5h; Reflux;	2.2.7. Synthesis of 2-(4-bromophenyl) Thiophene A mixture of 1-bromo-4-iodobenzene (2.0 g, 7.07 mmol), 4,4,5,5-tetramethyl-2-(thiophen-2-yl)-1,3,2-dioxaborolane (2.97 g, 14.1 mmol), Pd(PPh34 (408 mg, 0.35 mmol), and Na2CO3 (1.49 g, 14.1 mmol) were dissolved in toluene (40 mL), THF (15 mL), and H2O (15 mL) and the reaction mixture was refluxed for 5 h. After completion of the reaction (indicated by TLC), the solvent was removed under vacuum, H2O (30 mL) and CH2Cl2 (40 mL) were added. The organic layer was separated and dried on anhydrous MgSO4. The solvent was removed under reduced pressure. Then the crude product was purified by flash column chromatography on silica gel to give 2-(4-bromophenyl) thiophene (1.26 g, 74.6%). Spectral data matched well with values reported in the literature.27 1HNMR (400 MHz, CDCl3: 7.48 (d, 3.6 Hz, 4 H), 7.29(d, 4.4 Hz, 2 H), 7.07 (dt, 1.4, 4.4 Hz, 1 H).
71%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In tetrahydrofuran at 20℃; for 12h; Reflux; Inert atmosphere;

Reference： [1]Lee, Eunsoo; Thirupathaiah, Bodakuntla; Han, Jaeuk; Jung, Dahae; Kwon, Guhyun; Kim, Choongik; Seo, Sung Yong [Journal of Nanoscience and Nanotechnology, 2016, vol. 16, # 1, p. 910 - 919]
[2]Kim, Hyekyoung; Reddy, M. Rajeshkumar; Kim, Hyungsug; Choi, Donghee; Kim, Choongik; Seo, SungYong [ChemPlusChem, 2017, vol. 82, # 5, p. 742 - 749]

6
[ 40133-22-0 ]
[ 26076-46-0 ]
2,5-bis[4-(2-thienyl)phenyl]thiophene [ No CAS ]

Reference： [1]Chemistry - An Asian Journal,2019,vol. 14,p. 1443 - 1447

7
[ 40133-22-0 ]
[ 2247347-75-5 ]
[ 2755079-68-4 ]

Yield	Reaction Conditions	Operation in experiment
53%	With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate In toluene at 110℃; for 24h; Inert atmosphere;	2.2.4. Synthesis of 3,6-di(thiophen-2-yl)-9-(4-(thiophen-2-yl)phenyl)-9Hcarbazole(M1) General procedure: 2-(4-bromophenyl)thiophene (0.47 g, 2 mM), 3,6-di(thiophen-2-yl)-9H-carbazole (0.66 g, 2 mM), NaOtBu (0.29 g, 3 mM) and Pd(OAc)2(0.02 g) were put into a two-neck round-bottomed flask, anhydroustoluene(20 mL) were added, then the mixture was stirred and degassed,PtBu (2 mL) was injected with syringe. The mixture was placed at 110 Cfor 24 h under the N2 atmosphere. After cooled to room temperature,toluene was removed, then the mixture was extracted with saturatedbrine and DCM, the organic phase was collected and removed undercolumn pressure, and the mixture was processed by column chromatographyon silica gel with petroleum ether-ethyl acetate (50:1) toobtain a light wheat power(0.55 g, 56%).

Reference： [1]Hu, Bin; Hu, Xian-qiu; Jin, Lin; Luo, Wen; Zhang, Bo; Zhang, Xin-lei [Dyes and Pigments, 2022, vol. 198]

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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Prevention
Code	Phrase
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P221	Take any precaution to avoid mixing with combustibles
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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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Code	Phrase
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P321
P322
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P401
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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. 40133-22-0 ] {[proInfo.proName]}

Quality Control of [ 40133-22-0 ]

Related Doc. of [ 40133-22-0 ]

Product Details of [ 40133-22-0 ]

Calculated chemistry of [ 40133-22-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 40133-22-0 ]

Application In Synthesis of [ 40133-22-0 ]

[ 40133-22-0 ] Synthesis Path-Upstream 1~17

[ 40133-22-0 ] Synthesis Path-Downstream 1~7

Related Functional Groups of [ 40133-22-0 ]

Aryls

Bromides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 40133-22-0 ]