[ CAS No. 64834-58-8 ] {[proInfo.proName]}

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Quality Control of [ 64834-58-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 64834-58-8 ]

Product Details of [ 64834-58-8 ]

CAS No. :	64834-58-8	MDL No. :	MFCD05863670
Formula :	C₉H₁₂ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	185.65	Pubchem ID :	-
Synonyms :

Safety of [ 64834-58-8 ]

Signal Word:		Class:
Precautionary Statements:		UN#:
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Application In Synthesis of [ 64834-58-8 ]

* 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 [ 64834-58-8 ]
Downstream synthetic route of [ 64834-58-8 ]

[ 64834-58-8 ] Synthesis Path-Upstream 1~3

1
[ 64834-58-8 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1] Tetrahedron, 2018, vol. 74, # 49, p. 7009 - 7017

2
[ 64834-58-8 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1] Tetrahedron, 2018, vol. 74, # 49, p. 7009 - 7017

3
[ 64834-58-8 ]
[ 61563-33-5 ]

Yield	Reaction Conditions	Operation in experiment
25%	Stage #1: at 185℃; for 23 h; Stage #2: With hydrogenchloride In isopropyl alcohol	To the mixture of 20 (10.00 g, 45.05 mmol) and ammonium chloride (1.76 g, 32.9 mmol), aluminum chloride (11.60 g, 87.02 mmol) was added at 185 °C. After 40 min and 70 min, further portions of aluminum chloride (5.80 g, 43.5 mmol and 11.60 g, 87.02 mmol) were added and the mixture was stirred for further 23 h at the same temperature. It was poured into a slurry of ice and 3 M HCl solution under strong agitation. The resulting solution was basified (pH 14) with 40percent NaOH and extracted with diethyl ether (300 mL and 2 * 150 mL). The organic layer was dried (MgSO₄), and evaporated resulting in an oily residue (7.07 g, 94percent) containing the two isomers 19 and 27 in a ratio of 9: 1 as determined by GC-MS. It was dissolved in isopropyl alcohol (50 mL) and a solution of hydrochloric acid gas in isopropyl alcohol was added dropwise. The precipitate was filtered off. The residue was recrystallized twice from isopropyl alcohol to afford the title compound (2.32 g, 25percent) as a pale brown solid. Mp 244-246 °C (isopropyl alcohol, off-white solid). IR (KBr): ν = 3423, 1587, 1468 cm^-1. ¹H NMR (400 MHz, CD₃OD): δ = 7.37 (br d, J = 7.7 Hz, 1H), 7.31 (t, J = 7.7 Hz, 1H), 7.24 (br d, J = 7.7 Hz, 1H), 4.37 (s, 2H), 3.49 (t, J = 6.3 Hz, 2H), 3.14 (br t, J = 6.3 Hz, 2H). ¹³C NMR (100 MHz, CD₃OD): δ = 135.6, 133.3, 130.2, 129.0, 128.8, 127.3, 43.9, 42.2, 26.2. HRMS calcd. for C₉H₁₁ClN⁺ ([M+H]⁺): 168.0575, found: 168.0580.

Reference： [1] Tetrahedron, 2018, vol. 74, # 49, p. 7009 - 7017

[ 64834-58-8 ] Synthesis Path-Downstream 1~2

1
[ 64834-58-8 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Yield	Reaction Conditions	Operation in experiment
	With aluminum (III) chloride; ammonium chloride; at 185℃; for 23h;	To the mixture of 20 (10.00?g, 45.05?mmol) and ammonium chloride (1.76?g, 32.9?mmol), aluminum chloride (11.60?g, 87.02?mmol) was added at 185?C. After 40?min and 70?min, further portions of aluminum chloride (5.80?g, 43.5?mmol and 11.60?g, 87.02?mmol) were added and the mixture was stirred for further 23?h?at the same temperature. It was poured into a slurry of ice and 3?M HCl solution under strong agitation. The resulting solution was basified (pH 14) with 40% NaOH and extracted with diethyl ether (300?mL and 2?*?150?mL). The organic layer was dried (MgSO4), and evaporated resulting in an oily residue (7.07?g, 94%) containing the two isomers 19 and 27 in a ratio of 9: 1 as determined by GC-MS. It was dissolved in isopropyl alcohol (50?mL) and a solution of hydrochloric acid gas in isopropyl alcohol was added dropwise. The precipitate was filtered off. The residue was recrystallized twice from isopropyl alcohol to afford the title compound (2.32?g, 25%)

Reference： [1]Tetrahedron,2018,vol. 74,p. 7009 - 7017

2
[ 64834-58-8 ]
[ 61563-33-5 ]

Yield	Reaction Conditions	Operation in experiment
25%		To the mixture of 20 (10.00?g, 45.05?mmol) and ammonium chloride (1.76?g, 32.9?mmol), aluminum chloride (11.60?g, 87.02?mmol) was added at 185?C. After 40?min and 70?min, further portions of aluminum chloride (5.80?g, 43.5?mmol and 11.60?g, 87.02?mmol) were added and the mixture was stirred for further 23?h?at the same temperature. It was poured into a slurry of ice and 3?M HCl solution under strong agitation. The resulting solution was basified (pH 14) with 40% NaOH and extracted with diethyl ether (300?mL and 2?*?150?mL). The organic layer was dried (MgSO4), and evaporated resulting in an oily residue (7.07?g, 94%) containing the two isomers 19 and 27 in a ratio of 9: 1 as determined by GC-MS. It was dissolved in isopropyl alcohol (50?mL) and a solution of hydrochloric acid gas in isopropyl alcohol was added dropwise. The precipitate was filtered off. The residue was recrystallized twice from isopropyl alcohol to afford the title compound (2.32?g, 25%) as a pale brown solid. Mp 244-246?C (isopropyl alcohol, off-white solid). IR (KBr): nu?=?3423, 1587, 1468?cm-1. 1H NMR (400?MHz, CD3OD): delta?=?7.37 (br d, J?=?7.7?Hz, 1H), 7.31 (t, J?=?7.7?Hz, 1H), 7.24 (br d, J?=?7.7?Hz, 1H), 4.37 (s, 2H), 3.49 (t, J?=?6.3?Hz, 2H), 3.14 (br t, J?=?6.3?Hz, 2H). 13C NMR (100?MHz, CD3OD): delta?=?135.6, 133.3, 130.2, 129.0, 128.8, 127.3, 43.9, 42.2, 26.2. HRMS calcd. for C9H11ClN+ ([M+H]+): 168.0575, found: 168.0580.

Reference： [1]Tetrahedron,2018,vol. 74,p. 7009 - 7017

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Application In Synthesis of [ 64834-58-8 ]

Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
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Code	Phrase
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
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P315	Get immediate medical advice/attention.
P320
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P321
P322
P330	Rinse mouth.
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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P370	In case of fire:
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P372	Explosion risk in case of fire.
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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.
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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.
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P401
P402	Store in a dry place.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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
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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
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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
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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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
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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
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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. 64834-58-8 ] {[proInfo.proName]}

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[ 64834-58-8 ] Synthesis Path-Upstream 1~3

[ 64834-58-8 ] Synthesis Path-Downstream 1~2

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