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[ CAS No. 405931-46-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Chemical Structure| 405931-46-6

Chemical Structure| 405931-46-6

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Quality Control of [ 405931-46-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 405931-46-6 ]

SDS Specification

Alternatived Products of [ 405931-46-6 ]

Product Details of [ 405931-46-6 ]

CAS No. :	405931-46-6	MDL No. :	MFCD11180278
Formula :	C₈H₈BrF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYBHHNJUTAAMCG-UHFFFAOYSA-N
M.W :	203.05	Pubchem ID :	15680232
Synonyms :

Calculated chemistry of [ 405931-46-6 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.04
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0898 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.461 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0218 mg/ml ; 0.000107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Safety of [ 405931-46-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3265
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 405931-46-6 ]

* 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 [ 405931-46-6 ]
Downstream synthetic route of [ 405931-46-6 ]

[ 405931-46-6 ] Synthesis Path-Upstream 1~4

1
[ 394-46-7 ]
[ 91319-54-9 ]
[ 405931-46-6 ]

Reference： [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5622 - 5626

2
[ 445-26-1 ]
[ 405931-46-6 ]

Reference： [1] Australian Journal of Chemistry, 1984, vol. 37, # 7, p. 1437 - 1446
[2] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17003 - 17006,4
[3] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17003 - 17006
[4] Patent: WO2017/157991, 2017, A1, . Location in patent: Page/Page column 108-109

3
[ 394-46-7 ]
[ 91319-54-9 ]
[ 405931-46-6 ]

Reference： [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5622 - 5626

4
[ 445-27-2 ]
[ 405931-46-6 ]

Reference： [1] Australian Journal of Chemistry, 1984, vol. 37, # 7, p. 1437 - 1446

[ 405931-46-6 ] Synthesis Path-Downstream 1~9

1
[ 445-26-1 ]
[ 405931-46-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen bromide; acetic acid;	Intermediate 1-17-1 Preparation of 1 -(1 -bromoethyl)-2-fluorobenzene 500 mg 1 -(2-Fluorophenyl)ethanol (3.6 mmol, 1 .0 eq.) was dissolved in 1 .6 mL hydrobromicacid (33% solution in acetic acid, 9.8 mmol, 2.8 eq.) and stirred at room temperature over night. The reaction mixture was poured into diethylether and stirred for 5 min. The solution was added portionwise into 30 mL of saturated sodium hydrogen carbonate solution and stirred for 15 min. The layers were separated and the aqueous layer was extracted with diethylether twice. The collected organic layers were rinsed with brine, dried over a silicon filter and concentrated in vacuo. The crude product was used without further purification: 554 mg, 2.73 mmol, 77%. 1 H NMR (300 MHz, DMSO-d6) delta [ppm] = 1 .98 (d, 3H), 5.57 (q, 1 H), 7.13 - 7.24 (m, 2H), 7.31 - 7.41 (m, 1 H), 7.56 - 7.65 (m, 1 H).

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1437 - 1446
[2]Journal of the American Chemical Society,2012,vol. 134,p. 17003 - 17006,4
[3]Patent: WO2017/157991,2017,A1 .Location in patent: Page/Page column 108-109

2
[ 405931-46-6 ]
1-fluoro-1-(2'-fluorophenyl)ethane [ No CAS ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1437 - 1446

3
[ 405931-46-6 ]
[ 141056-88-4 ]
(+/-)9-(2-Fluoro-α-methylbenzyl)-2-(2-fluorophenyl)-7,8,9,10-tetrahydro-imidazo[1,2-c]pyrido[3,4-e] pyrimidin-5(6H)-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5043 - 5051

4
[ 445-27-2 ]
[ 405931-46-6 ]

Reference： [1]Australian Journal of Chemistry,1984,vol. 37,p. 1437 - 1446

5
cyclopentylzinc iodide [ No CAS ]
[ 405931-46-6 ]
[ 1402851-59-5 ]
[ 1402851-76-6 ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 17003 - 17006,4

Yield	Reaction Conditions	Operation in experiment
	With phosphorus tribromide; In diethyl ether; at 0 - 20℃;	General procedure: Example 44A 1-(1-bromoethyl)-3-chlorobenzene To a solution of 1-(3-chlorophenyl)ethanol (0.2 g, 1.28 mmol) in diethyl ether (10 mL) at 0 C. was added tribromophosphine (0.38 g, 1.41 mmol). The mixture was warmed to room temperature and stirred overnight, then diluted with ether (10 mL). After quenching with water (10 mL), the organic phase was separated, dried over Na2SO4, filtered and concentrated. The residue was purified by column chromatography on silica gel and eluted with petroleum ether to give the title compound as an oil (0.16 g, yield 57.1%).

7
[ 394-46-7 ]
[ 91319-54-9 ]
[ 405931-46-6 ]

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 5622 - 5626

8
C₂₈H₄₂N₆O₈ [ No CAS ]
[ 405931-46-6 ]
C₃₆H₄₉FN₆O₈ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 3212 - 3216

9
[ 1036378-83-2 ]
[ 405931-46-6 ]
5'-(1-(2-fluorophenyl)ethyl)-1,1':3',1''-terphenyl [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2020,vol. 142,p. 19652 - 19659

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P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
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P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P321
P322
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P378
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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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.
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P411 + P235	Keep cool.
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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Environmental hazards
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere