[ CAS No. 331-25-9 ] 3-Fluorophenylacetic acid

Cat. No.: A210628

2D 3D

Structure of 331-25-9 * Storage: Sealed in dry,Room Temperature

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* Storage: Sealed in dry,Room Temperature

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COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 331-25-9 ]

Product Details of [ 331-25-9 ]

CAS No. :	331-25-9	MDL No. :	MFCD00004331
Formula :	C₈H₇FO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YEAUYVGUXSZCFI-UHFFFAOYSA-N
M.W :	154.14	Pubchem ID :	67617
Synonyms :		Chemical Name :	2-(3-Fluorophenyl)acetic acid

Calculated chemistry of [ 331-25-9 ] Expand+

Safety of [ 331-25-9 ]

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

Application In Synthesis of [ 331-25-9 ]

* 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 [ 331-25-9 ]
Downstream synthetic route of [ 331-25-9 ]

[ 331-25-9 ] Synthesis Path-Upstream 1~1

1
[ 917-54-4 ]
[ 331-25-9 ]
[ 1737-19-5 ]

Reference： [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 6, p. 924 - 939

Yield	Reaction Conditions	Operation in experiment
65%	With sulfuric acid; nitric acid; at 0 - 20℃; for 3.5h;	To a solution of nitric acid (1.6 mL) was added a solution of 2-(3-fluorophenyl)acetic acid (6 g, 38.93 mmol) in sulfuric acid (12 mL) dropwise with stirring at 0 C in 30 mm. The resulting solution was stirred for 3 h at room temperature and then water/ice was added. The resulting solution was extracted with of ethyl acetate and the organic layers combined and driedover anhydrous Na2504 and concentrated. The residue was purified by chromatography (ethylacetate/petroleum ether (1:3)) to afford 5 g (65%) of 2-(3-fluoro-4-nitrophenyl)acetic acid as ayellow solid.

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Isomers

Technical Information

• Alkyl Halide Occurrence • Arndt-Eistert Homologation • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Friedel-Crafts Reaction • Hunsdiecker-Borodin Reaction • Hydrogenolysis of Benzyl Ether • Passerini Reaction • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Ugi Reaction • Vilsmeier-Haack Reaction

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Ghs Precautionary Statements

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Code	Phrase
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Code	Phrase
P201	Obtain special instructions before use.
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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
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.
P234	Keep only in original container.
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P263	Avoid contact during pregnancy/while nursing.
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P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
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P285	In case of inadequate ventilation wear respiratory protection.
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Code	Phrase
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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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P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
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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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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
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Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.94
TPSA :	37.3 Å²

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) :	-6.07 cm/s

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.79

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Log S (ESOL) :	-2.11
Solubility :	1.21 mg/ml ; 0.00782 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.38 mg/ml ; 0.00898 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.561 mg/ml ; 0.00364 mol/l
Class :	Soluble

[ CAS No. 331-25-9 ] 3-Fluorophenylacetic acid

Quality Control of [ 331-25-9 ]

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Product Details of [ 331-25-9 ]

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Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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