[ CAS No. 4996-22-9 ] {[proInfo.proName]}

Name: 4996-22-9|2,2-Dihydroxy-1-(4-nitrophenyl)ethanone|98%
Brand: Ambeed
SKU: A127008
Rating: 92 (30 reviews)

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

2D 3D

Structure of 4996-22-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4996-22-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4996-22-9 ]

SDS Specification

Alternatived Products of [ 4996-22-9 ]

Product Details of [ 4996-22-9 ]

CAS No. :	4996-22-9	MDL No. :	MFCD05900491
Formula :	C₈H₇NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUGSDYIJZMWGNA-UHFFFAOYSA-N
M.W :	197.14	Pubchem ID :	280202
Synonyms :

Calculated chemistry of [ 4996-22-9 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.78
TPSA :	103.35 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-1.35
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	8.16 mg/ml ; 0.0414 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.74 mg/ml ; 0.00884 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	46.2 mg/ml ; 0.234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Safety of [ 4996-22-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 4996-22-9 ]

* 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 [ 4996-22-9 ]
Downstream synthetic route of [ 4996-22-9 ]

[ 4996-22-9 ] Synthesis Path-Upstream 1~2

1
[ 100-19-6 ]
[ 4996-22-9 ]

Yield	Reaction Conditions	Operation in experiment
52%	for 36 h; Reflux	General procedure: A mixture of a substrate (0.6 mmol), vinyl bromide 2a (0.06 mmol) in DMSO (1.1 mL) was heated in an open flask (the temperature of an oil bath and the reaction time are specified in refPreviewPlaceHolderTable 2). After the completion of the reaction (checked by TLC), the reaction mixture was diluted with water (11 mL), saturated with NaCl and extracted with ethyl acetate (5.x.4 mL). Only in the case of the synthesis of arylglyoxals the organic layer was additionally washed with Na₂CO₃ (0.12 mmol in 2 mL of water), with saturated aq NaCl and dried with anhydrous Na₂SO₄. Column chromatography (eluent: gradient petrolether/ethyl acetate) of the extract gave the pure products.

Reference： [1] Tetrahedron Asymmetry, 2010, vol. 21, # 18, p. 2244 - 2248
[2] Tetrahedron, 2011, vol. 67, # 41, p. 8000 - 8008
[3] Journal of Fluorine Chemistry, 2010, vol. 131, # 12, p. 1289 - 1296
[4] Tetrahedron Letters, 2011, vol. 52, # 31, p. 4036 - 4038
[5] Tetrahedron, 2013, vol. 69, # 1, p. 22 - 28
[6] Synlett, 2013, vol. 24, # 8, p. 998 - 1000
[7] Tetrahedron, 2017, vol. 73, # 47, p. 6587 - 6596
[8] Journal of Organometallic Chemistry, 2013, vol. 744, p. 101 - 107
[9] Journal of Sulfur Chemistry, 2013, vol. 34, # 5, p. 464 - 473
[10] Journal of the American Chemical Society, 2013, vol. 135, # 45, p. 16849 - 16852
[11] Journal of Fluorine Chemistry, 2014, vol. 168, p. 151 - 157
[12] Tetrahedron Letters, 2015, vol. 56, # 32, p. 4701 - 4703
[13] Turkish Journal of Chemistry, 2015, vol. 39, # 2, p. 244 - 254
[14] Research on Chemical Intermediates, 2015, vol. 41, # 10, p. 7263 - 7272
[15] Australian Journal of Chemistry, 2015, vol. 68, # 10, p. 1529 - 1534
[16] Journal of Organic Chemistry, 2016, vol. 81, # 15, p. 6402 - 6408
[17] Journal of the Iranian Chemical Society, 2017, vol. 14, # 11, p. 2299 - 2304
[18] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 6, p. 3163 - 3168
[19] Heterocyclic Communications, 2018, vol. 24, # 1, p. 37 - 41
[20] Tetrahedron Letters, 2018, vol. 59, # 31, p. 2970 - 2974
[21] Organic and Biomolecular Chemistry, 2018, vol. 16, # 38, p. 6998 - 7003
[22] Heterocyclic Communications, 2018, vol. 24, # 6, p. 297 - 302

2
[ 4974-57-6 ]
[ 4996-22-9 ]

Reference： [1] Tetrahedron Letters, 2011, vol. 52, # 31, p. 4036 - 4038
[2] Turkish Journal of Chemistry, 2015, vol. 39, # 2, p. 244 - 254
[3] Australian Journal of Chemistry, 2015, vol. 68, # 10, p. 1529 - 1534
[4] Journal of Organic Chemistry, 2016, vol. 81, # 15, p. 6402 - 6408

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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.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
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P337	If eye irritation persists:
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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.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
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
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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.
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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.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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.
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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Yield	Reaction Conditions	Operation in experiment
52%	With (Z/E)-2-bromo-2-[4-oxothiazolidin-2-ylidene]-N-phenylacetamide; dimethyl sulfoxide; for 36h;Reflux;	General procedure: A mixture of a substrate (0.6 mmol), vinyl bromide 2a (0.06 mmol) in DMSO (1.1 mL) was heated in an open flask (the temperature of an oil bath and the reaction time are specified in refPreviewPlaceHolderTable 2). After the completion of the reaction (checked by TLC), the reaction mixture was diluted with water (11 mL), saturated with NaCl and extracted with ethyl acetate (5×4 mL). Only in the case of the synthesis of arylglyoxals the organic layer was additionally washed with Na2CO3 (0.12 mmol in 2 mL of water), with saturated aq NaCl and dried with anhydrous Na2SO4. Column chromatography (eluent: gradient petrolether/ethyl acetate) of the extract gave the pure products.
	With iodine; In dimethyl sulfoxide; at 100℃;	General procedure: A mixture of acetophenone 1a (120 mg, 1.0 mmol), benzylamine 2a (160.7 mg, 1.5 mmol), and iodine (507.6 mg, 2.0 mmol) in DMSO (3 mL) was stirred at 100 C for 5 h. After disappearance of the reactant (monitored by TLC), and added 50 mL water to the mixture, then extracted with EtOAc three times (3 50 mL). The extract was washed with 10% Na2S2O3 solution (w/w), dried over anhydrous Na2SO4 and evaporation. The residue was purified by column chromatography on silica gel (petroleum ether/EtOAc=100:1) to yield the desired product 3aa as a white solid (183.4 mg, 83% yield).
	With selenium(IV) oxide; In water; acetic acid; at 115℃; for 3h;	13.46 g (121.4 mmol) of selenium dioxide are added to 60 mL of acetic acid and 9 mL of water. The mixture was stirred at 60 C until solid had dissolved. Then the reaction mixture was heated to 115 C, 20.00 g (121.2 mmol) of 4-nitroacetophenone were added and the heating was continued for further 3 h until the solution became clear and the precipitation of metallic selenium stopped. To remove the selenium precipitate, the solution was filtered while hot.

Yield	Reaction Conditions	Operation in experiment
80%	With titanium(IV) oxide; In water; at 90℃;Green chemistry;	General procedure: A mixture of 4-hydroxycoumarin (1) (2 mmol), arylglyoxal2 (1 mmol) and TiO2 NPs (3 mol%) in H2O (10 mL)was refluxed for an appropriate time (Table 1). The progressof the reaction was monitored by TLC. Upon completion ofreaction, the mixture was poured on ice to form the whiteprecipitate and then the solid was filtered off, dried and dissolvedin hot EtOH/THF (2:1) to separate the catalyst. Compound3 was finally obtained from EtOH/THF (2:1). Thecatalyst was washed with diethyl ether and dried at 80 C.
80%	With toluene-4-sulfonic acid; In water; for 1h;Reflux; Green chemistry;	General procedure: A mixture of 4-hydroxycoumarin 1 (20 mmol, 3.2 g), arylglyoxals 2 (10 mmol) and p-TSA (10 mol%) in H2O (50 mL) was refluxed for an appropriate time mentioned in Table 2. The progress of the reaction was monitored by TLC (EtOAc/hexane,1:1). After completion, the mixture was poured on ice and the precipitate was filtered and purified by recrystallization from EtOH/THF (2:1). In some cases, column chromatography is needed (EtOAc/hexane, 1:1).

Yield	Reaction Conditions	Operation in experiment
90%	With ammonium dihydrogen phosphate; In ethanol; water; at 20℃; for 1.25h;Reflux;	General procedure: To a 25 mL round-bottomed flask, 4-hydroxycoumarin (1) (1.0 mmol), phenyl glyoxal (1 mmol), malononitrile (3) (1.2 mmol), EtOH/H2O (1:1, 10 mL), and NH4H2PO4 (0.1 mmol) were added. The mixture was stirred at room temperature for 30 min, then stirred vigorously under reflux conditions for 45 min. The progress of the reaction was monitored by TLC. Upon completion, the mixture was cooled to room temperature and the resulting precipitate filtered. The product 4a was obtained after recrystallization from EtOH/THF (3:1).
90%	With titanium(IV) oxide; In ethanol; water; at 20℃; for 1.91667h;Reflux; Green chemistry;	General procedure: To a stirred solution of 4-hydroxycoumarin (1 mmol), aryl glyoxal(1 mmol), and malononitrile (1.2 mmol) in EtOH/H2O (1 : 1, 10 mL),TiO2 NPs (0.03 mmol) was added. The mixture was stirred underreflux for 40 min. The reaction progress was monitored by TLC (hexane/AcOEt, 1 : 1). After completion of the reaction, the precipitate was filtered, dried, and dissolved in hot EtOH/THF (3 : 1) to separatethe catalyst. The pure 4 was obtained after recrystallisation fromEtOH/THF (3 : 1).

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. 4996-22-9 ] {[proInfo.proName]}

Quality Control of [ 4996-22-9 ]

Related Doc. of [ 4996-22-9 ]

Product Details of [ 4996-22-9 ]

Calculated chemistry of [ 4996-22-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 4996-22-9 ]

Application In Synthesis of [ 4996-22-9 ]

[ 4996-22-9 ] Synthesis Path-Upstream 1~2

[ 4996-22-9 ] Synthesis Path-Downstream 1~87

Related Functional Groups of [ 4996-22-9 ]

Aryls

Alcohols

Ketones

Nitroes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 4996-22-9 ]