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[ CAS No. 3847-58-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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2D 3D

Chemical Structure| 3847-58-3

Chemical Structure| 3847-58-3

Structure of 3847-58-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3847-58-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3847-58-3 ]

SDS Specification

Alternatived Products of [ 3847-58-3 ]

Product Citations

Product Details of [ 3847-58-3 ]

CAS No. :	3847-58-3	MDL No. :	MFCD00042201
Formula :	C₆H₂ClF₂NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTVBVNKEMCGZDF-UHFFFAOYSA-N
M.W :	193.54	Pubchem ID :	223080
Synonyms :		Chemical Name :	2-Chloro-1,3-difluoro-4-nitrobenzene

Calculated chemistry of [ 3847-58-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.19
TPSA :	45.82 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.208 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.125 mg/ml ; 0.000645 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.214 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Safety of [ 3847-58-3 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P273-P272-P260-P270-P264-P280-P391-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314-H317-H410	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 3847-58-3 ]

* 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.

Downstream synthetic route of [ 3847-58-3 ]

[ 3847-58-3 ] Synthesis Path-Downstream 1~2

1
[ 3847-58-3 ]
[ 2613-34-5 ]

Yield	Reaction Conditions	Operation in experiment
57%		Comparative Example 3 Comparative Example 2 is repeated with 90 mg of catalyst and 14.8 g of 3-chloro-2,4-difluoronitrobenzene. The duration of the reaction is 400 min. The degree of conversion of the nitrated derivative is 100%. The 3-chloro-2,4-difluoroaniline yield is 57%. The remainder is still composed of the same by-products as in Comparative Examples 1 and 2.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 1329 - 1331
[2]Patent: US5856577,1999,A

2
tin(II)chloride dihydrate [ No CAS ]
[ 3847-58-3 ]
[ 2613-34-5 ]

Yield	Reaction Conditions	Operation in experiment
	In hydrogenchloride; water;	135 g of tin(II) chloride (dihydrate) was added in small fractions to a stirred suspension of 23 g of 3-chloro-2,4-difluoronitrobenzene in 110 cm3 of a 37% aqueous hydrochloric acid solution and 25 cm'of diethyl ether. After the addition, the mixture was heated for 30 minutes at a temperature in the region of 40 C. After cooling the reaction mass, the mixture was poured over 300 cm3 of water supplemented with 150 g of ice. The mixture was made highly alkaline by addition of caustic soda, and then extracted twice with 250 cm3 of chloroform. The extracts were combined, dried over magnesium sulphate, and then concentrated under reduced pressure (5 kPa) at a temperature in the region of 40 C. 17.4 g of 3-chloro-2,4-difluoroaniline was obtained in the form of a beige solid, which melted at 58 C.

Reference： [1]Patent: US2002/137741,2002,A1

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

Historical Records

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P322
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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.
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Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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Environmental hazards
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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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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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