1378843-02-7|4-Cyano-2-(hydroxymethyl)benzoic acid| Ambeed

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CAS No. :	1378843-02-7
Formula :	C₉H₇NO₃
M.W :	177.16
SMILES Code :	O=C(O)C1=CC=C(C#N)C=C1CO

Yield	Reaction Conditions	Operation in experiment
87.3%	With lithium hydroxide; In methanol; water; for 5h;	In a 100 mL three-necked flask, 5.00 g (0.031 mol, 1.0 eq) of 5-cyanophthalide,Then successively add 40mL of methanol and 10mL of water,Finally, 1.13 g of LiOH (0.047 mol, 1.5 eq)The reaction was stirred for 5h, the reaction was completed, concentrated under reduced pressure,The concentrate was added to 50mL of dichloromethane and water 10mL at room temperature under stirring with 1N HCl solution was adjusted system pH = 4-6, suction filtered to give a white solid, removed and dried to give the product 4-cyano-2-hydroxymethyl benzoic acid(Formula III) 4.86 g, yield 87.3percent.
	With sodium hydroxide; In tetrahydrofuran; water; at 20℃; for 0.25h;	1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile (1.56 g, 9.78 mmol) obtained from in Example 4-(4) was suspended in tetrahydrofuran (15 ml), and an aqueous solution of sodium hydroxide (1.008N; 9.70 ml, 9.78 mmol) was added thereto. The mixture was stirred at room temperature for 15 minutes and the solvent was distilled off under reduced pressure. The residue was dried using a vacuum pump to give an amorphous solid. The solid was dissolved in N,N-dimethylformamide (30 ml), and 4-methoxybenzyl chloride (1.53 g, 9.78 mmol) was added thereto, and then the mixture was stirred at 80°C for 5 minutes. After the mixture was cooled to 0°C, a saturated aqueous solution of ammonium chloride was added thereto, and the product was extracted with ethyl acetate. The organic layer was washed with water and with a saturated aqueous solution of sodium chloride, and the solvent was distilled off under reduced pressure to give an oily residue. The residue was dissolved in dichloromethane (50 ml), and tetrazole (1.40 g, 20 mmol) and bis(allyloxy)(diisopropylamino)phosphine (Tetrahedron Lett., 30, 4219 (1989); 3.43 g, 14 mmol) were added thereto at 0°C, and then the resulting mixture was stirred at the same temperature for 5 minutes. The mixture was warmed to room temperature and stirred for 20 minutes, and then methanol (0.5 ml) was added thereto. The mixture was stirred for 10 minutes and cooled to 0°C, and tert-butyl hydroperoxide (80percent di-tert-butyl peroxide solution; Merck; 2.7 g, 24 mmol) was added thereto, and then the reaction mixture was warmed to room temperature followed by stirring 20 minutes. A saturated aqueous solution of sodium hydrogen carbonate and an aqueous solution of sodium thiosulfate were added to the reaction mixture, and the resulting mixture was stirred for 10 minutes and partitioned between ethyl acetate and water. The organic layers were combined and the solvent was distilled off under reduced pressure to give a residue. The residue was subjected to chromatography on a silica gel (120 g) column (eluent; ethyl acetate : hexane = 2 : 3) to afford a mixture of a solid and an oily material. The mixture was washed with a mixed solvent of ethyl acetate-hexane, and the washings were concentrated to give a residue. The residue was subjected to chromatography on a silica gel (50 g) column (eluent; ethyl acetate : hexane = 2 : 3) to afford the title compound (1.18 g, 26percent yield) as a colorless oil. NMR spectrum (400 MHz, CDCl3) delta ppm: 3.82 (3H, s), 4.58-4.62 (4H, m), 5.29 (2H, dd, J=10, 1 Hz), 5.29 (2H, s), 5.39 (2H, dd, J=17, 1 Hz), 5.53 (2H, d, J=7 Hz), 5.96 (2H, ddt, J=17, 10, 5 Hz), 6.92 (2H, d, J=9 Hz), 7.37 (2H, d, J=9 Hz), 7.65 (1H, dd, J=8, 2 Hz), 8.00 (1H, br s), 8.09 (1H, d, J=8 Hz) IR spectrum nu max CHCl3 cm-1: 2237, 1721, 1613, 1516, 1266, 1031, 990 Mass spectrum m/z (FAB): 458 (M++1).

Precautionary Statements-General
Code	Phrase
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Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
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P234	Keep only in original container.
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P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P282	Wear cold insulating gloves/face shield/eye protection.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
P301	IF SWALLOWED:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P337	If eye irritation persists:
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P342	If experiencing respiratory symptoms:
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P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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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.
Storage
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P401
P402	Store in a dry place.
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P420	Store away from other materials.
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Disposal
Code	Phrase
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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

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CAS No.: 1378843-02-7

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CAS No.: 1378843-02-7

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[ 1378843-02-7 ] Synthesis Path-Downstream 1~1

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