[ CAS No. 50-43-1 ] {[proInfo.proName]}

Name: 50-43-1|2,4,6-Trichlorobenzoic acid|97%
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3d Animation Molecule Structure of 50-43-1

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Quality Control of [ 50-43-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 50-43-1 ]

SDS Specification

Alternatived Products of [ 50-43-1 ]

Product Details of [ 50-43-1 ]

CAS No. :	50-43-1	MDL No. :	MFCD00060699
Formula :	C₇H₃Cl₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAFFVQBMVYYTQS-UHFFFAOYSA-N
M.W :	225.46	Pubchem ID :	5764
Synonyms :

Calculated chemistry of [ 50-43-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.43
TPSA :	37.3 Å²

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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.102 mg/ml ; 0.000453 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.112 mg/ml ; 0.000499 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0532 mg/ml ; 0.000236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Safety of [ 50-43-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 50-43-1 ]

* 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 [ 50-43-1 ]
Downstream synthetic route of [ 50-43-1 ]

[ 50-43-1 ] Synthesis Path-Upstream 1~3

1
[ 50-43-1 ]
[ 4136-95-2 ]

Reference： [1] Journal of the American Chemical Society, 1932, vol. 54, p. 4380,4382
[2] Journal of the Chemical Society, 1894, vol. 65, p. 1030
[3] Bulletin of the Chemical Society of Japan, 1979, vol. 52, p. 1989 - 1993
[4] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 2, p. 171 - 175
[5] Patent: US2010/317643, 2010, A1, . Location in patent: Page/Page column 100
[6] Patent: WO2013/72300, 2013, A1, . Location in patent: Page/Page column 123
[7] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 20, p. 5513 - 5521

2
[ 50-43-1 ]
[ 217479-60-2 ]

Yield	Reaction Conditions	Operation in experiment
100%	Stage #1: With borane-dimethyl sulfide complex In tetrahydrofuran at 22℃; Inert atmosphere; Cooling with ice; Reflux Stage #2: With methanol In tetrahydrofuran	Step 1 ) 1 4To a solution of commercially available compound 1 (22.5 g, 0.1 mol) in THF (200 mL) was added BH3-Me2S (10 M, 20 mL, 0.2 mol) under N2 with ice-cooling. The mixture was allowed to warm to 22°C and stirred overnight under reflux. Methanol (100 mL) was added drop-wise and the resulting mixture stirred for 16 g. The mixture was concentrated in vacuo to afford compound 4 (22.7 g, 100percent) as a white solid. ¹H NMR (CDCIs 400MHz): ? 7.37 (s, 2H), 4.93 (d, 2H, J=6.8 Hz).

Reference： [1] Patent: WO2013/72300, 2013, A1, . Location in patent: Page/Page column 123-124
[2] Angewandte Chemie - International Edition, 2015, vol. 54, # 36, p. 10596 - 10599[3] Angew. Chem., 2015, vol. 127, p. 10742 - 10745,4
[4] Patent: US6348474, 2002, B1, . Location in patent: Page column 126

3
[ 50-43-1 ]
[ 585-76-2 ]
[ 69038-74-0 ]

Reference： [1] Patent: US6518267, 2003, B1,

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P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
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P233	Keep container tightly closed.
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P244	Keep reduction valves free from grease and oil.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
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P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride;Reflux;	A solution of <strong>[50-43-1]2,4,6-trichlorobenzoic acid</strong> (337 mg, 1.5 mmol) in SOCl2 (10 ml) was heated at reflux overnight and then cooled to room temperature. The reaction was concentrated under reduced pressure and to afford the desired acid chloride intermediate in quantitative yield. This material was used in the following step without purification
	With thionyl chloride; at 70℃; for 2h;	Step 1 )A solution of commercially available compound 1 (448 mg, 2 mmol) in SOC (5 mL) was stirred at 70 C for 2 h, followed by concentration under reduced pressure to afford compound 2 as the crude product.

Physical hazards
Code	Phrase
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
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
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
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
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
Environmental hazards
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

Yield	Reaction Conditions	Operation in experiment
100%		Step 1 ) 1 4To a solution of commercially available compound 1 (22.5 g, 0.1 mol) in THF (200 mL) was added BH3-Me2S (10 M, 20 mL, 0.2 mol) under N2 with ice-cooling. The mixture was allowed to warm to 22C and stirred overnight under reflux. Methanol (100 mL) was added drop-wise and the resulting mixture stirred for 16 g. The mixture was concentrated in vacuo to afford compound 4 (22.7 g, 100%) as a white solid. 1H NMR (CDCIs 400MHz): ? 7.37 (s, 2H), 4.93 (d, 2H, J=6.8 Hz).
		In the same manner as in Preparation Example 74-4, the objective compound (4.14 g) was obtained as white crystals from <strong>[50-43-1]2,4,6-trichlorobenzoic acid</strong> (5.00 g). 1H-NMR(CDCl3): 2.04(1H, br s), 4.91(2H, s), 7.36(2H, s).

[ CAS No. 50-43-1 ] {[proInfo.proName]}

Quality Control of [ 50-43-1 ]

Related Doc. of [ 50-43-1 ]

Product Details of [ 50-43-1 ]

Calculated chemistry of [ 50-43-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 50-43-1 ]

Application In Synthesis of [ 50-43-1 ]

[ 50-43-1 ] Synthesis Path-Upstream 1~3

[ 50-43-1 ] Synthesis Path-Downstream 1~88

Related Functional Groups of [ 50-43-1 ]

Aryls

Chlorides

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 50-43-1 ]