[ CAS No. 363-52-0 ] {[proInfo.proName]}

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2D 3D

Structure of 363-52-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 363-52-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 363-52-0 ]

SDS Specification

Alternatived Products of [ 363-52-0 ]

Product Details of [ 363-52-0 ]

CAS No. :	363-52-0	MDL No. :	MFCD00042582
Formula :	C₆H₅FO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXOSJQLIRGXWCF-UHFFFAOYSA-N
M.W :	128.10	Pubchem ID :	67764
Synonyms :

Calculated chemistry of [ 363-52-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.45
TPSA :	40.46 ?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 :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.08 mg/ml ; 0.00846 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	1.41 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	4.17 mg/ml ; 0.0326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Safety of [ 363-52-0 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 363-52-0 ]

* 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 [ 363-52-0 ]

[ 363-52-0 ] Synthesis Path-Downstream 1~3

1
[ 394-64-9 ]
[ 363-52-0 ]

Reference： [1]Journal of Organic Chemistry,1951,vol. 16,p. 1345,1348

2
[ 68972-94-1 ]
[ 363-52-0 ]
erythro-(+/-)-3-(3-Fluoro-2-hydroxyphenoxy)-1,4-bis(benzyloxy)butan-2-ol [ No CAS ]
erythro-(+/-)-3-(2-Fluoro-6-hydroxyphenoxy)-1,4-bis(benzyloxy)butan-2-ol [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 7483 - 7486
[2]Journal of the Chemical Society. Perkin transactions I,1996,p. 2249 - 2256

3
[ 363-52-0 ]
[ 94728-76-4 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 4001 - 4003

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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Chan-Lam Coupling Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Friedel-Crafts Reaction ? Halogenation of Phenols ? Hydrogenolysis of Benzyl Ether ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Reactions of Benzene and Substituted Benzenes ? Reimer-Tiemann Reaction ? Vilsmeier-Haack Reaction

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