[ CAS No. 89459-38-1 ] {[proInfo.proName]}

Name: 89459-38-1|2-Iodo-4-nitrobenzoic acid|98%
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SKU: A169440
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2D 3D

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Quality Control of [ 89459-38-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 89459-38-1 ]

SDS Specification

Alternatived Products of [ 89459-38-1 ]

Product Details of [ 89459-38-1 ]

CAS No. :	89459-38-1	MDL No. :	MFCD00956495
Formula :	C₇H₄INO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQICTGFCQITYDT-UHFFFAOYSA-N
M.W :	293.02	Pubchem ID :	458964
Synonyms :

Calculated chemistry of [ 89459-38-1 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.94
TPSA :	83.12 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.174 mg/ml ; 0.000593 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0849 mg/ml ; 0.00029 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	2.36 mg/ml ; 0.00805 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

Safety of [ 89459-38-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 89459-38-1 ]

* 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 [ 89459-38-1 ]
Downstream synthetic route of [ 89459-38-1 ]

[ 89459-38-1 ] Synthesis Path-Upstream 1~5

1
[ 112391-34-1 ]
[ 89459-38-1 ]

Yield	Reaction Conditions	Operation in experiment
64%	Stage #1: With potassium iodide In water; acetic acid at 23℃; for 1.08333 - 1.16667 h; Stage #2: With sulfur dioxide In water; acetic acid	[0166] Solid potassium iodide (55 g, 0.33 mol) was added in one portion to a suspension of 2-iodosyl-4-nitro-benzoic acid I-1a (54.9 g, 0.18 mol) in water (250 ml) and glacial acetic acid (50 ml). Over the next 5-10 minutes, the solids gradually went into solution and the solution turned from off-white to red. After stirring for one hour at 23° C., gaseous sulfur dioxide was bubbled through the reaction mixture until the red color dissipated and a pale green suspension had formed. The solids were collected by filtration, co-evaporated from toluene (3.x.250 ml), and dried in vacuo to affort 2-iodo-4-nitrobenzoic acid I-1b (33 g, 64percent).

Reference： [1] Collection of Czechoslovak Chemical Communications, 1989, vol. 54, # 4, p. 1012 - 1018
[2] Patent: US2004/122038, 2004, A1, . Location in patent: Page 14

2
[ 619-17-0 ]
[ 89459-38-1 ]

Reference： [1] Organic Letters, 2011, vol. 13, # 24, p. 6488 - 6491
[2] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 2, p. 474 - 478
[3] Journal of Medicinal Chemistry, 2000, vol. 43, # 17, p. 3344 - 3347
[4] Acta Chemica Scandinavica (1947-1973), 1939, vol. 3, p. 13,14
[5] Tetrahedron Letters, 2004, vol. 45, # 51, p. 9475 - 9477
[6] Patent: EP468683, 1992, A1,
[7] Patent: EP1612204, 2006, A1, . Location in patent: Page/Page column 48
[8] Patent: US2016/158377, 2016, A1, . Location in patent: Paragraph 106
[9] Patent: WO2016/94509, 2016, A1, . Location in patent: Paragraph 0001171
[10] Organic Letters, 2017, vol. 19, # 7, p. 1578 - 1581
[11] Patent: WO2017/214458, 2017, A2, . Location in patent: Page/Page column 477-478
[12] Patent: WO2017/214301, 2017, A1, . Location in patent: Page/Page column 426
[13] Patent: WO2017/214462, 2017, A2, . Location in patent: Page/Page column 625
[14] Patent: WO2017/214456, 2017, A1, . Location in patent: Page/Page column 367
[15] Patent: US2017/355769, 2017, A1, . Location in patent: Paragraph 2093; 2150

3
[ 7745-92-8 ]
[ 89459-38-1 ]

Reference： [1] Collection of Czechoslovak Chemical Communications, 1989, vol. 54, # 4, p. 1012 - 1018
[2] Chemische Berichte, 1908, vol. 41, p. 2819
[3] Collection of Czechoslovak Chemical Communications, 1989, vol. 54, # 4, p. 1012 - 1018
[4] Patent: US2004/122038, 2004, A1,

4
[ 112391-34-1 ]
[ 108-24-7 ]
[ 89459-38-1 ]

Reference： [1] Chemische Berichte, 1908, vol. 41, p. 2819

5
[ 64-17-5 ]
[ 112391-34-1 ]
[ 89459-38-1 ]
[ 7782-68-5 ]
[ 62-23-7 ]

Reference： [1] Chemische Berichte, 1908, vol. 41, p. 2819

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Yield	Reaction Conditions	Operation in experiment
	With boron trifluoride diethyl etherate; In tetrahydrofuran; at 0.5 - 65.5℃;	A flame-dried 3 L 3-necked flask was charged with Example 2.65.10 (51.9 g) and tetrahydrofuran (700 mL).The solution was cooled in an ice bath to 0.5 C., and borane-tetrahydrofuran complex (443 mL, 1M in THF)was added dropwise (gas evolution) over 50 minutes, reaching a final internal temperature of 1.3 C. Thereaction mixture was stirred for 15 minutes, and the ice bath was removed. The reaction left to come toambient temperature over 30 minutes. A heating mantle was installed, and the reaction was heated to aninternal temperature of 65.5 C. for 3 hours, and then allowed to cool to room temperature while stirringovernight. The reaction mixture was cooled in an ice bath to 0 C. and quenched by dropwise addition ofmethanol (400 mL). After a brief incubation period, the temperature rose quickly to 2.5 C. with gasevolution. After the first 100 mL are added over 30 minutes, the addition was no longer exothermic, and thegas evolution ceased. The ice bath was removed, and the mixture was stirred at ambient temperature undernitrogen overnight. The mixture was concentrated to a solid, dissolved in dichloromethane/methanol andadsorbed on to silica gel (150 g). The residue was loaded on a plug of silica gel (3000 mL) and eluted withdichloromethane to provide the title compound. MS (DCI) m/e 296.8 (M+NH4)+.
	With borane-THF; In tetrahydrofuran; at 0.5 - 65.5℃;	[0001115] A flame-dried 3 L 3-necked flask was charged with Example 2.123.10 (51.9 g) and tetrahydrofuran (700 mL). The mixture was cooled in an ice bath to 0.5 C, and borane- tetrahydrofuran complex (443 mL, 1M in THF) was added dropwise (gas evolution) over 50 minutes, reaching a final internal temperature of 1.3 C. The reaction mixture was stirred for 15 minutes, and the ice bath was removed. The reaction was left to come to ambient temperature over 30 minutes. A heating mantle was installed, and the reaction was heated to an internal temperature of 65.5 C for 3 hours, and then allowed to cool to room temperature while stirring overnight. The reaction mixture was cooled in an ice bath to 0 C and quenched by dropwise addition of methanol (400 mL). After a brief incubation period, the temperature rose quickly to 2.5 C with gas evolution. After the first 100 mL are added over - 30 minutes, the addition was no longer exothermic, and the gas evolution ceased. The ice bath was removed, and the mixture was stirred at ambient temperature under nitrogen overnight. The mixture was concentrated to a solid, dissolved in dichloromethane/methanol and adsorbed on to silica gel (~ 150 g). The residue was loaded on a plug of silica gel (3000 inL) and eluted with dichloromethane to give the title compound.
	In tetrahydrofuran; at 0.5 - 65.5℃; for 4.58333h;	A flame-dried 3 L 3-necked flask was charged with Example 2.65.10 (51.9 g) and tetrahydrofuran (700 mL). The solution was cooled in an ice bath to 0.5 C, and borane- tetrahydrofuran complex (443 mL, 1M in THF) was added dropwise (gas evolution) over 50 minutes, reaching a final internal temperature of 1.3 C. The reaction mixture was stirred for 15 minutes, and the ice bath was removed. The reaction left to come to ambient temperature over 30 minutes. A heating mantle was installed, and the reaction was heated to an internal temperature of 65.5 C for 3 hours, and then allowed to cool to room temperature while stirring overnight. The reaction mixture was cooled in an ice bath to 0 C and quenched by dropwise addition of methanol (400 mL). After a brief incubation period, the temperature rose quickly to 2.5 C with gas evolution. After the first 100 mL are added over ~ 30 minutes, the addition was no longer exothermic, and the gas evolution ceased. The ice bath was removed, and the mixture was stirred at ambient temperature under nitrogen overnight. The mixture was concentrated to a solid, dissolved in dichloromethane/methanol and adsorbed on to silica gel (~ 150 g). The residue was loaded on a plug of silica gel (3000 mL) and eluted with dichloromethane to provide the title compound. MS (DCI) m/e 296.8 (M+NH4)+.

	With borane-THF; In tetrahydrofuran; at 0.5 - 1.3℃; for 1.08333h;	A flame-dried 3 L 3-necked flask was charged with Example 2.65.10 (51.9 g) andtetrahydrofuran (700 mL). The solution was cooled in an ice bath to 0.5 C, and borane-tetrahydrofuran complex ( 443 mL, 1M in THF) was added dropwise (gas evolution) over 50 minutes,reaching a final internal temperature of 1.3 C. The reaction mixture was stirred for 15 minutes, andthe ice bath was removed. The reaction left to come to ambient temperature over 30 minutes. Aheating mantle was installed, and the reaction was heated to an internal temperature of 65.5 oc for 35 hours, and then allowed to cool to room temperature while stirring overnight. The reaction mixturewas cooled in an ice bath to 0 oc and quenched by drop wise addition of methanol ( 400 mL ). After abrief incubation period, the temperature rose quickly to 2.5 oc with gas evolution. After the first 100mL are added over - 30 minutes, the addition was no longer exothermic, and the gas evolutionceased. The ice bath was removed, and the mixture was stirred at ambient temperature under10 nitrogen overnight. The mixture was concentrated to a solid, dissolved in dichloromethane/methanoland adsorbed on to silica gel (- 150 g). The residue was loaded on a plug of silica gel (3000 mL) andeluted with dichloromethane to provide the title compound. MS (DCI) m/e 296.8 (M+NH4t.
	With borane-THF; In tetrahydrofuran; at 0.5 - 65.5℃; for 4.58333h;	A flame-dried 3 L 3-necked flask was charged with Example 2.123.10 (51.9 g) and tetrahydrofuran (700 mL). The mixture was cooled in an ice bath to 0.5 C, and borane- tetrahydrofuran complex (443 mL, 1M in THF) was added dropwise (gas evolution) over 50 minutes, reaching a final internal temperature of 1.3 C. The reaction mixture was stirred for 15 minutes, and the ice bath was removed. The reaction was left to come to ambient temperature over 30 minutes. A heating mantle was installed, and the reaction was heated to an internal temperature of 65.5 C for 3 hours, and then allowed to cool to room temperature while stirring overnight. The reaction mixture was cooled in an ice bath to 0 C and quenched by dropwise addition of methanol (400 mL). After a brief incubation period, the temperature rose quickly to 2.5 C with gas evolution. After the first 100 mL are added over ~ 30 minutes, the addition was no longer exothermic, and the gas evolution ceased. The ice bath was removed, and the mixture was stirred at ambient temperature under nitrogen overnight. The mixture was concentrated to a solid, dissolved in dichloromethane/methanol and adsorbed on to silica gel (~ 150 g). The residue was loaded on a plug of silica gel (3000 mL) and eluted with dichloromethane to give the title compound.
	With borane-THF; In tetrahydrofuran; at 0.5 - 65.5℃;	A flame-dried 3 L 3-necked flask was charged with Example 2.123.10 (51.9 g) andtetrahydrofuran (700 mL). The mixture was cooled in an ice bath to 0.5 C, and boranetetrahydrofurancomplex ( 443 mL, 1M in THF) was added dropwise (gas evolution) over 50 minutes,5 reaching a final internal temperature of 1.3 C. The reaction mixture was stirred for 15 minutes, andthe ice bath was removed. The reaction was left to come to ambient temperature over 30 minutes. Aheating mantle was installed, and the reaction was heated to an internal temperature of 65.5 oc for 3hours, and then allowed to cool to room temperature while stirring overnight. The reaction mixturewas cooled in an ice bath to 0 oc and quenched by dropwise addition of methanol (400 mL). After a10 brief incubation period, the temperature rose quickly to 2.5 oc with gas evolution. After the first 100mL are added over - 30 minutes, the addition was no longer exothermic, and the gas evolutionceased. The ice bath was removed, and the mixture was stirred at ambient temperature undernitrogen overnight. The mixture was concentrated to a solid, dissolved in dichloromethane/methanoland adsorbed on to silica gel (- 150 g). The residue was loaded on a plug of silica gel (3000 mL) and15 eluted with dichloromethane to give the title compound.
	With borane-THF; In tetrahydrofuran; at 0.5 - 65.5℃; for 4.58333h;Cooling with ice;	A flame-dried 3 L 3-necked flask was charged with Example 2.59.1 (51.9 g) and tetrahydrofuran (700mL). The solution was cooled in an ice bath to 0.5 C, and borane-tetrahydrofuran complex (443 mL,1M in THF) was added dropwise (gas evolution) over 50 minutes, reaching a final internaltemperature of 1.3 C. The reaction mixture was stirred for 15 minutes, and the ice bath wasremoved. The reaction left to come to ambient temperature over 30 minutes. A heating mantle wasinstalled, and the reaction was heated to an internal temperature of 65.5 C for 3 hours, and then allowed to cool to room temperature while stirring overnight. The reaction mixture was cooled in an ice bath to 0 C and quenched by dropwise addition of methanol (400 mL). After a brief incubation period, the temperature rose quickly to 2.5 C with gas evolution. After the first 100 mL are addedover - 30 minutes, the addition was no longer exothermic, and the gas evolution ceased. The ice bath was removed, and the mixture was stirred at ambient temperature under nitrogen overnight. The mixture was concentrated to a solid, dissolved in dichloromethane/methanol and adsorbed on to silica gel (-. 150 g). The residue was loaded on a plug of silica gel (3000 mL) and eluted with dichloromethane to give the title product.
	With borane-THF; In tetrahydrofuran; at 0.5 - 65.5℃; for 4.41667h;	A flame-dried 3 E 3-necked flask was charged with Example 2.12310 (51.9 g) and tetrahydrofuran (700 mL). The mixture was cooled in an ice bath to 0.5 C and borane-tetrahydrofuran complex (443 mL, 1M in THF) was added dropwise (gas evolution) over 50 minutes, reaching a final internal temperature of 1.3 C. The reaction mixture was stirred for 15 minutes, and the ice bath was removed. The reaction was left to come to ambient temperature over 30 minutes. A heating mantle was installed, and the reaction was heated to an internal temperature of 65.5 C. for 3 hours, and then allowed to cool to room temperature while stirring overnight. The reaction mixture was cooled in an ice bath to 0 C. and quenched by dropwise addition of methanol (400 mL). Afier a brief incubation period, the temperature rose quickly to 2.5 C. with gas evolution. After the first 100 mE are added over 30 minutes, the addition was no longer exothermic, and the gas evolution ceased. The ice bath was removed, and the mixture was stirred at ambient temperature under nitrogen overnight. The mixture was concentrated to a solid, dissolved in dichloromethane/methanol and adsorbed on to silica gel (.-150 g). The residue was loaded on a plug of silica gel (3000 mE) and eluted with dichloromethane to give the title compound.
	With borane-THF; In tetrahydrofuran; at 0.5 - 65.5℃;	A flame-dried 3 L 3-necked flask was charged with Example 2.59.1 (51.9 g) and tetrahydrofuran (700 mL). The solution was cooled in an ice bath to 0.5 C., and borane-tetrahydrofuran complex (443 mL, 1M in THF) was added dropwise (gas evolution) over 50 minutes, reaching a final internal temperature of 1.3 C. The reaction mixture was stirred for 15 minutes, and the ice bath was removed. The reaction left to come to ambient temperature over 30 minutes. A heating mantle was installed, and the reaction was heated to an internal temperature of 65.5 C. for 3 hours, and then allowed to cool to room temperature while stirring overnight. The reaction mixture was cooled in an ice bath to 0 C. and quenched by dropwise addition of methanol (400 mL). After a brief incubation period, the temperature rose quickly to 2.5 C. with gas evolution. After the first 100 mL are added over 30 minutes, the addition was no longer exothermic, and the gas evolution ceased. The ice bath was removed, and the mixture was stirred at ambient temperature under nitrogen overnight. The mixture was concentrated to a solid, dissolved in dichloromethane/methanol and adsorbed on to silica gel (150 g). The residue was loaded on a plug of silica gel (3000 mL) and eluted with dichloromethane to give the title product.

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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

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

[ CAS No. 89459-38-1 ] {[proInfo.proName]}

Quality Control of [ 89459-38-1 ]

Related Doc. of [ 89459-38-1 ]

Product Details of [ 89459-38-1 ]

Calculated chemistry of [ 89459-38-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 89459-38-1 ]

Application In Synthesis of [ 89459-38-1 ]

[ 89459-38-1 ] Synthesis Path-Upstream 1~5

[ 89459-38-1 ] Synthesis Path-Downstream 1~88

Related Functional Groups of [ 89459-38-1 ]

Aryls

Carboxylic Acids

Nitroes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 89459-38-1 ]