[ CAS No. 52516-37-7 ] 2-(3,5-Dichlorophenyl)acetonitrile

Cat. No.: A360873

2D 3D

Structure of 52516-37-7 * Storage: Sealed in dry,Room Temperature

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* Storage: Sealed in dry,Room Temperature

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Quality Control of [ 52516-37-7 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 52516-37-7 ]

Product Details of [ 52516-37-7 ]

CAS No. :	52516-37-7	MDL No. :	MFCD09923674
Formula :	C₈H₅Cl₂N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DLAKEJZPXICNSC-UHFFFAOYSA-N
M.W :	186.04	Pubchem ID :	12689978
Synonyms :

Calculated chemistry of [ 52516-37-7 ] Expand+

Safety of [ 52516-37-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 52516-37-7 ]

* 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 [ 52516-37-7 ]
Downstream synthetic route of [ 52516-37-7 ]

[ 52516-37-7 ] Synthesis Path-Upstream 1~7

1
[ 151-50-8 ]
[ 52516-37-7 ]

Reference： [1] Patent: EP951464, 2005, B1, . Location in patent: Page/Page column 31

2
[ 3290-06-0 ]
[ 52516-37-7 ]

Reference： [1] Patent: EP459819, 1991, A2,

3
[ 6011-14-9 ]
[ 67492-50-6 ]
[ 52516-37-7 ]

Reference： [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 39, p. 10510 - 10514[2] Angew. Chem., 2014, vol. 126, # 39, p. 10678 - 10682,5

4
[ 143-33-9 ]
[ 3290-06-0 ]
[ 52516-37-7 ]

Reference： [1] Archiv der Pharmazie, 2005, vol. 338, # 7, p. 299 - 304
[2] Phytochemistry (Elsevier), 1988, vol. 27, # l, p. 51 - 72

5
[ 60211-57-6 ]
[ 52516-37-7 ]

Reference： [1] Phytochemistry (Elsevier), 1988, vol. 27, # l, p. 51 - 72

6
[ 151-50-8 ]
[ 7778-01-0 ]
[ 52516-37-7 ]

Reference： [1] Annals of Applied Biology, 1959, vol. 47, p. 593,595
[2] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 8, p. 821 - 826

7
[ 25186-47-4 ]
[ 52516-37-7 ]

Reference： [1] Annals of Applied Biology, 1959, vol. 47, p. 593,595

Yield	Reaction Conditions	Operation in experiment
	With potassium cyanide; In dichloromethane; water; toluene;	To a vigorously stirred solution of 3,5-dichlorobenzylchloride (28g) in dichloromethane (150ml) was added a mixture of KCN (27.5g) and tetrabutylammonium hydrogen sulphate (2.38g) in water (110ml). After stirring at room temperature for 22 hours, the mixture was diluted with dichloromethane, the organic phase washed with water and concentrated in vacuo to leave an oil. Filtration through silica with toluene followed by concentration then trituration with hexane gave the desired product as a colourless solid. 15.8g, mp. 31-32°C.

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[ 52516-37-7 ]

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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.
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.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
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P260	Do not breathe dust/fume/gas/mist/vapours/spray.
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P263	Avoid contact during pregnancy/while nursing.
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P270	Do not eat, drink or smoke when using this product.
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P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
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Response
Code	Phrase
P301	IF SWALLOWED:
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P305	IF IN EYES:
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P313	Get medical advice/attention.
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P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P333	If skin irritation or rash occurs:
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P337	If eye irritation persists:
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
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P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
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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.
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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.
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.
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P407	Maintain air gap between stacks/pallets.
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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

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.98
TPSA :	23.79 Å²

GI absorption :	High
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) :	-4.99 cm/s

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.97

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Log S (ESOL) :	-3.5
Solubility :	0.0591 mg/ml ; 0.000317 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0446 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0141 mg/ml ; 0.0000757 mol/l
Class :	Moderately soluble

[ CAS No. 52516-37-7 ] 2-(3,5-Dichlorophenyl)acetonitrile

Quality Control of [ 52516-37-7 ]

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Product Details of [ 52516-37-7 ]

Calculated chemistry of [ 52516-37-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 52516-37-7 ]

Application In Synthesis of [ 52516-37-7 ]

[ 52516-37-7 ] Synthesis Path-Upstream 1~7

[ 52516-37-7 ] Synthesis Path-Downstream 1~4

Technical Information