[ CAS No. 122-59-8 ] {[proInfo.proName]}

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2D 3D

Structure of 122-59-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 122-59-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 122-59-8 ]

SDS Specification

Alternatived Products of [ 122-59-8 ]

Product Details of [ 122-59-8 ]

CAS No. :	122-59-8	MDL No. :	MFCD00004296
Formula :	C₈H₈O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCPDWSOZIOUXRV-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	19188
Synonyms :		Chemical Name :	2-Phenoxyacetic acid

Calculated chemistry of [ 122-59-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.51
TPSA :	46.53 ?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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.23 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	1.83 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	1.92 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Safety of [ 122-59-8 ]

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

Application In Synthesis of [ 122-59-8 ]

* 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 [ 122-59-8 ]
Downstream synthetic route of [ 122-59-8 ]

[ 122-59-8 ] Synthesis Path-Upstream 1~1

1
[ 122-59-8 ]
[ 6322-83-4 ]

Reference： [1] Journal of Peptide Science, 2010, vol. 16, # 10, p. 551 - 557

Yield	Reaction Conditions	Operation in experiment
94.3%	With sodium hypochlorite; sodium bromide; at 5 - 36℃; for 0.00666667h;	1), configure three solutions of A, B, C with 95% alcohol to configure 500mL 1mol / L phenoxyacetic acid solution,The B solution is a 1 mol/L sodium bromide solution.The C solution is a 1.03 mol/L sodium hypochlorite solution;2) In the Corning G1 microchannel first-stage reactor,Pumping B and C solutions at a weight ratio of 1:2 at 5 C.The retention time is 6 seconds.Obtaining a B+C solution;3), in the Corning G1 microchannel secondary reactor simultaneously pumping A solution and B + C solution in a molar ratio of A solution: B + C solution = 1: 1.03 mol / L,The reaction was carried out at 5 C for 18 seconds;4) In the Corning G1 microchannel three-stage reactor,Aged at 36 C for 6 seconds;5) The aged reaction liquid enters the vacuum receiver.Desolvation and collectionP-bromophenoxyacetic acidThe reaction solution;6) Adjust the pH to 2~3 with dilute hydrochloric acid.And cooling to 0 ~ 5 C, crystallization of p-bromophenoxyacetic acid,Centrifugation,Ice wash,Vacuum drying,Got the finished bromophenoxyacetic acid,221 g of bromophenoxyacetic acid having a content of 98.6% was obtained.The yield was 94.3%.

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Technical Information

? Arndt-Eistert Homologation ? Hunsdiecker-Borodin Reaction ? Nomenclature of Ethers ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Preparation of Ethers ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Ethers ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

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Code	Phrase
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Code	Phrase
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P322
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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.
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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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P401
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H200	Unstable explosive
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful 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. 122-59-8 ] {[proInfo.proName]}

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