[ CAS No. 944086-09-3 ]

Name: 1-(7-Bromo-1H-indol-3-yl)ethanone
Brand: Ambeed
SKU: A194877
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Quality Control of [ 944086-09-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 944086-09-3 ]

SDS

Product Details of [ 944086-09-3 ]

CAS No. :	944086-09-3	MDL No. :	MFCD20528267
Formula :	C₁₀H₈BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRGRITPJQJCAFA-UHFFFAOYSA-N
M.W :	238.08	Pubchem ID :	16751572
Synonyms :

Computed Properties of [ 944086-09-3 ]

TPSA :Topological Polar Surface Area	32.9	H-Bond Acceptor Count :	1
XLogP3 :	2.4	H-Bond Donor Count :	1
SP3 :	0.10	Rotatable Bond Count :	1

Safety of [ 944086-09-3 ]

Signal Word:	Warning	Class	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 944086-09-3 ]

Upstream synthesis route of [ 944086-09-3 ]

[ 944086-09-3 ] Synthesis Path-Upstream 1~2

1
[ 51417-51-7 ]
[ 75-36-5 ]
[ 944086-09-3 ]

Yield	Reaction Conditions	Operation in experiment
93%	Stage #1: With diethylaluminium chloride In dichloromethane at 0℃; for 0.42 h; Stage #2: at 0℃; for h;	Typical procedure 3 (See Scheme 2) (TP3):1 -(7-bromo-l -(3-chloroproρyO-l H-indol-3-yDethanone[0216] To a solution of 7-bromo-l //-indole (442 mg, 2.25 mmol) in dry CH₂Cl₂ (10 mL) at 0 ⁰C was added Et₂AlCl (3.4 mL, 1.0 M, 3.4 mmol) dropwise. The mixture was stirred at 0 ⁰C for 25 min. A solution of AcCl (0.24 mL, 3.36 mmol) in CH₂Cl₂ (5 mL) was added dropwise and the mixture was stirred at 0 ⁰C until TLC showed complete conversion of the indole (1-3 h). Saturated aqueous NaHCO₃ (10 mL) was added slowly and the mixture was allowed to reach room temperature. The mixture was diluted with CH₂Cb (60 mL) and the mixture was cautiously acidified to pH 4-5 with 2 M HCl (approx. 10 mL) to facilitate phase separation. The aqueous layer was extracted with CH₂Cl₂ (2x 10 mL) and the combined organic layers where washed with saturated aqueous NaHCψ₃ and evaporated to dryness to give the acetylated compound (496 mg, 93percent). This acetyl ated crude product was dissolved in CH₃CN (10 mL). To this solution was added Cs₂CO₃ (1.55 g, 4.76 mmol) and 1 - chloro-3-iodopropane (0.70 mL, 6.52 mmol) and the mixture was stirred at 50 ⁰C overnight. The suspension was diluted with CH₂Cl₂ (70 mL), filtered and adsorbed onto celite. After purification by flash chromatography (heptanes - > heptanes: EtOAc 3:2) the title product was obtained (61 1 mg, 86percent over two steps. <n="78"/>[0217] ¹H NMR (400 MHz, CDCl₃) δ 8.41 (dd, J= 8.0, 1.1 Hz₉ IH), 7.75 (s, IH), 7.44 (dd, J= 7.7, 1.1 Hz, IH), 7.12-7.08 (m, IH), 4.73 (t, J= 6.7 Hz, 2H), 3.50-3.47 (m, 2H), 2.50 (s, 3H), 2.39-2.33 (m, 2H).[0218] ¹³C NMR (100 MHz, CDCl₃) δ 192.5, 137.7, 132.8, 129.7, 128.7, 123.7, 122.1, 1 16.5, 103.5, 45.8, 41.3, 34.1 , 27.5.

Reference： [1] Patent: WO2007/79239, 2007, A2. Location in patent: Page/Page column 75-76
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4474 - 4489
[3] Chemical Communications, 2017, vol. 53, # 28, p. 3945 - 3948
[4] European Journal of Organic Chemistry, 2018, vol. 2018, # 12, p. 1426 - 1436
[5] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 7, p. 702 - 707

2
[ 51417-51-7 ]
[ 108-24-7 ]
[ 944086-09-3 ]

Reference： [1] Journal of Heterocyclic Chemistry, 2007, vol. 44, # 4, p. 793 - 801

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[ 944086-09-3 ]

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[ 944086-09-3 ]

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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.
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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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P370 + P378	In case of fire:
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H202	Explosive; severe projection hazard
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Environmental hazards
Code	Phrase
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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. 944086-09-3 ]

Quality Control of [ 944086-09-3 ]

Related Doc. of [ 944086-09-3 ]

Product Details of [ 944086-09-3 ]

Computed Properties of [ 944086-09-3 ]

Safety of [ 944086-09-3 ]

Application In Synthesis of [ 944086-09-3 ]

[ 944086-09-3 ] Synthesis Path-Upstream 1~2

Related Functional Groups of [ 944086-09-3 ]

Bromides

Ketones

Related Parent Nucleus of [ 944086-09-3 ]

Aromatic Heterocycles

Indoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 944086-09-3 ]

Related Parent Nucleus of
[ 944086-09-3 ]