[ CAS No. 1897-41-2 ] {[proInfo.proName]}

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2D 3D

Structure of 1897-41-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1897-41-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1897-41-2 ]

SDS Specification

Alternatived Products of [ 1897-41-2 ]

Product Details of [ 1897-41-2 ]

CAS No. :	1897-41-2	MDL No. :	MFCD00059583
Formula :	C₈Cl₄N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXRVDQMSXQKAPG-UHFFFAOYSA-N
M.W :	265.91	Pubchem ID :	74694
Synonyms :

Calculated chemistry of [ 1897-41-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.91
TPSA :	47.58 ?2

Pharmacokinetics

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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0498 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0512 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00245 mg/ml ; 0.0000092 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.83

Safety of [ 1897-41-2 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1897-41-2 ]

* 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 [ 1897-41-2 ]
Downstream synthetic route of [ 1897-41-2 ]

[ 1897-41-2 ] Synthesis Path-Upstream 1~4

1
[ 1786-85-2 ]
[ 1897-41-2 ]

Reference： [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 3, p. 451 - 454

2
[ 20098-38-8 ]
[ 57-09-0 ]
[ 1897-41-2 ]

Reference： [1] Patent: US4517129, 1985, A,

3
[ 719-32-4 ]
[ 1897-41-2 ]

Reference： [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 3, p. 451 - 454

4
[ 20098-38-8 ]
[ 151-50-8 ]
[ 1897-41-2 ]

Reference： [1] Synthetic Communications, 1985, vol. 15, # 6, p. 479 - 484
[2] Synthetic Communications, 1985, vol. 15, # 6, p. 479 - 484

Yield	Reaction Conditions	Operation in experiment
97%	With sulfuric acid;	Example 6 Preparation of 2,3,5,6-tetrachloro-1,4-benzenedicarboxylic acid (compound 2) from <strong>[1897-41-2]2,3,5,6-tetrachloro-1,4-benzenedicarbonitrile</strong> (compound 3) 5.32 g (0.02 mol) of <strong>[1897-41-2]2,3,5,6-tetrachloro-1,4-benzenedicarbonitrile</strong> and 17.65 g of sulfuric acid, consisting of 11.06 g of 90.0percent sulfuric acid and 6.59 g of 26percent fuming sulfuric acid, were charged into a reactor, and a hydrolysis of <strong>[1897-41-2]2,3,5,6-tetrachloro-1,4-benzenedicarbonitrile</strong> was performed at 160° C. for 3 hr under atmospheric pressure. After the completion of the reaction, precipitated crystals were collected by filtration, washed with water, and dried. As a result, 2,3,5,6-tetrachloro-1,4-benzenedicarboxylic acid was obtained. Yield: 5.9 g (isolation yield 97percent), and IR (KBr): same as in Example 1.
97%	With sulfuric acid;	Comparative Example 3 Preparation of 2,3,5,6-tetrachloro-1,4-benzenedicarboxylic acid (compound 2) from <strong>[1897-41-2]2,3,5,6-tetrachloro-1,4-benzenedicarbonitrile</strong> (compound 3) 5.32 g (0.02 mol) of <strong>[1897-41-2]2,3,5,6-tetrachloro-1,4-benzenedicarbonitrile</strong> and 17.65 g of 90.0percent sulfuric acid were charged into a reactor, and a hydrolysis of <strong>[1897-41-2]2,3,5,6-tetrachloro-1,4-benzenedicarbonitrile</strong> was performed under atmospheric pressure. The temperature and reaction time were as specified in Table 1. After the completion of the reaction, the same processing as in Example 1 was conducted. As a result, 2,3,5,6-tetrachloro-1,4-benzenedicarboxylic acid was obtained. Yield: 5.9 g (isolation yield 97percent), and IR (KBr):

Yield	Reaction Conditions	Operation in experiment
	In chloroform; water;	EXAMPLE 1 1,2,4,5-Tetrachloro-3,6-dinitrobenzene (1.53 g, 0.005 mol), potassium cyanide (0.65 g, 0.01 mol), cetrimide (0.05 g), water (5 ml) and chloroform (5 ml) were stirred and heated under reflux (60° C.). Samples of the organic phase were removed at intervals and examined by glc analysis (5 ft column, 5percent OV 225). After 2 hours, there was estimated to be present in the chloroform a ca.90percent yield of tetrachloroterephthalodinitrile.

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Ritter Reaction ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Thorpe-Ziegler Reaction ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 1897-41-2 ]

Aryls

[ 20925-85-3 ]

2,3,4,5,6-Pentachlorobenzonitrile

Similarity: 1.00

[ 1897-43-4 ]

2,5-Dichloroterephthalonitrile

Similarity: 0.89

[ 6575-05-9 ]

2,4,6-Trichlorobenzonitrile

Similarity: 0.89

[ 1953-99-7 ]

3,4,5,6-Tetrachlorobenzene-1,2-dicarbonitrile

Similarity: 0.87

[ 28442-78-6 ]

2-Chloroisophthalonitrile

Similarity: 0.87

Chlorides

[ 20925-85-3 ]

2,3,4,5,6-Pentachlorobenzonitrile

Similarity: 1.00

[ 1897-43-4 ]

2,5-Dichloroterephthalonitrile

Similarity: 0.89

[ 6575-05-9 ]

2,4,6-Trichlorobenzonitrile

Similarity: 0.89

[ 1953-99-7 ]

3,4,5,6-Tetrachlorobenzene-1,2-dicarbonitrile

Similarity: 0.87

[ 28442-78-6 ]

2-Chloroisophthalonitrile

Similarity: 0.87

Nitriles

[ 20925-85-3 ]

2,3,4,5,6-Pentachlorobenzonitrile

Similarity: 1.00

[ 1897-43-4 ]

2,5-Dichloroterephthalonitrile

Similarity: 0.89

[ 6575-05-9 ]

2,4,6-Trichlorobenzonitrile

Similarity: 0.89

[ 1953-99-7 ]

3,4,5,6-Tetrachlorobenzene-1,2-dicarbonitrile

Similarity: 0.87

[ 28442-78-6 ]

2-Chloroisophthalonitrile

Similarity: 0.87

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Response
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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.
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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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P420	Store away from other materials.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
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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
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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
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 1897-41-2 ] {[proInfo.proName]}

Quality Control of [ 1897-41-2 ]

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