[ CAS No. 587-88-2 ] {[proInfo.proName]}

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2D 3D

Structure of 587-88-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 587-88-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 587-88-2 ]

SDS Specification

Alternatived Products of [ 587-88-2 ]

Product Details of [ 587-88-2 ]

CAS No. :	587-88-2	MDL No. :	MFCD08235152
Formula :	C₁₀H₁₁FO₂	Boiling Point :	No data available
Linear Structure Formula :	FC₆H₄CH₂COOC₂H₅	InChI Key :	VMWJHHAOVXQCLE-UHFFFAOYSA-N
M.W :	182.19	Pubchem ID :	3013910
Synonyms :

Calculated chemistry of [ 587-88-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.07
TPSA :	26.3 ?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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.518 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.487 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0499 mg/ml ; 0.000274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Safety of [ 587-88-2 ]

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

Application In Synthesis of [ 587-88-2 ]

* 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 [ 587-88-2 ]

[ 587-88-2 ] Synthesis Path-Downstream 1~2

1
[ 64-17-5 ]
[ 459-04-1 ]
[ 587-88-2 ]

Yield	Reaction Conditions	Operation in experiment
	at 20℃; for 1h;	Synthesis of (4-Fluoro-phenyl) -acetic acid hydrazide; (4-Fluoro-phenyl)-acetyl chloride was readily prepared from thecorresponding acid by refluxing the acid in thionyl chloride for 1 h. However, the acid chloride was too reactive. Addition of hydrazine hydrate to a solution of the acid chloride gave only the dimer. Reverse addition of acid chloride to hydrazine hydrate at 0 C gave the desired hydrazide with some dimer. The acid chloride was then transformed to the corresponding ethyl ester. Reaction of the ethyl ester with 2 equiv. of hydrazine hydrate in refluxing EtOH gave cleanly the (4-Fluoro-phenyl)-acetic acid hydrazide in 76% yield. The results are summarized below.
	With triethylamine; In dichloromethane; at 0℃; for 2h;	Step A: Preparation of Ethyl 2-(4-fluorophenyl)acetate; [0282] A mixture of 2-(4-fluorophenyl)acetic acid (23.5 g, 152 mmol) in thionyl chloride 56 mL, 762 mmol) was refluxed for 2 hours and then concentrated in vacuo. The residue was diluted with 200 mL DCM, and stirred at O0C. The mixture was treated with EtOH (9.8 mL, 168 mmol) and TEA (26 mL) dropwise. The mixture was then stirred for 2 hours. The mixture was quenched with 20 mL H2O and extracted with DCM (3 x 50 mL). The combined organics were washed with H2O (3 x 50 mL) and brine 20 mL, dried over anhydrous Na2SO4, and concentrated in vacuo to give 24.7 g of a pale yellow oil.

Reference： [1]Organic Letters,2007,vol. 9,p. 4203 - 4206
[2]Journal of the American Chemical Society,2003,vol. 125,p. 13948 - 13949
[3]Journal of Organic Chemistry,2009,vol. 74,p. 2571 - 2574
[4]Patent: WO2011/120153,2011,A1 .Location in patent: Page/Page column 70-71
[5]Patent: WO2008/76427,2008,A2 .Location in patent: Page/Page column 77

2
[ 98-95-3 ]
[ 587-88-2 ]
[ 2195-47-3 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 744 - 747

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? Hydrogenolysis of Benzyl Ether ? Preparation of Alkylbenzene ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Vilsmeier-Haack Reaction

Historical Records

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[ 587-88-2 ]

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P322
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
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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.
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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.
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H200	Unstable explosive
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful 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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[ CAS No. 587-88-2 ] {[proInfo.proName]}

Quality Control of [ 587-88-2 ]

Related Doc. of [ 587-88-2 ]

Product Details of [ 587-88-2 ]

Calculated chemistry of [ 587-88-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 587-88-2 ]

Application In Synthesis of [ 587-88-2 ]

[ 587-88-2 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 587-88-2 ]

Fluorinated Building Blocks

Aryls

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 587-88-2 ]