[ CAS No. 459-60-9 ] {[proInfo.proName]}

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Structure of 459-60-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 459-60-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 459-60-9 ]

SDS Specification

Alternatived Products of [ 459-60-9 ]

Product Details of [ 459-60-9 ]

CAS No. :	459-60-9	MDL No. :	MFCD00000348
Formula :	C₇H₇FO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VIPWUFMFHBIKQI-UHFFFAOYSA-N
M.W :	126.13	Pubchem ID :	9987
Synonyms :

Calculated chemistry of [ 459-60-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.89
TPSA :	9.23 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.424 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.02 mg/ml ; 0.00812 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.218 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Safety of [ 459-60-9 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3271
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 459-60-9 ]

* 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 [ 459-60-9 ]
Downstream synthetic route of [ 459-60-9 ]

[ 459-60-9 ] Synthesis Path-Upstream 1~4

1
[ 459-60-9 ]
[ 3522-07-4 ]

Reference： [1] Tetrahedron Letters, 2004, vol. 45, # 8, p. 1769 - 1771

2
[ 459-60-9 ]
[ 75-36-5 ]
[ 445-82-9 ]

Yield	Reaction Conditions	Operation in experiment
89%	With aluminum (III) chloride In dichloromethane at 1 - 5℃; for 19 h; Inert atmosphere	[00206] Example 3.9: Two-Step Preparation of 2-chloro-l-(5-fluoro-2- methoxyphenyl)ethanone (compound 1) [00207] Compound 1 in Scheme 4 was generally prepared in a two-step procedure according to Scheme 5 below.Scheme 5: Synthetic scheme for the preparation of Compound 1 of Scheme 4 [00208] Step 1. A 125-mL three-necked jacketed reaction flask fitted with a temperature probe and nitrogen balloon was charged with aluminum chloride (12.7 g, 95.1 mmol) and dichloromethane (50 mL). This mixture was cooled to 1-2 °C and 4-fluoroanisole (compound 9, 8.98 mL, 79.3 mmol) was added slowly over a period of 30 minutes to maintain the temperature below 5 °C. After the mixture had re-cooled to 1-2 °C, neat acetyl chloride (7.89 mL, 1 1 1 mmol) was added dropwise over a period of 30 minutes, maintaining the temperature below 5 °C. The reaction was then allowed to stir at 1-2 °C for 18 hours. [00209] A 1-L three-necked round bottom flask fitted with a temperature probe and mechanical stirrer was charged with sodium hydroxide (20.2 g, 504 mmol) and water (200 mL) followed by the slow addition of acetic acid (28.7 mL, 504 mmol) while cooling in an ice bath. The homogeneous Friedel-Crafts mixture was diluted with dichloromethane (25 mL) and slowly added dropwise via cannula to this cold (0-5 °C) solution of sodium acetate at a rate that maintained the temperature below 8 °C. Dichloromethane (100 mL) was added after the addition was complete and the mixture allowed to warm to room temperature and stirred for 60 minutes. This solution was transferred to an addition funnel, the layers were separated and the aqueous layer was extracted with dichloromethane (2 x 100 mL). The organics were combined, washed with IN NaOH (3 x 75 mL), dried with anhydrous sodium sulfate and concentrated. This provided 11.9g (89percent yield, 96 areapercent) of compound 10 as an oil. NMR (400 MHz, CDCh) δ ppm 2.64 (s, 3 H) 3.92 (s, 3 H) 6.94 (dd, J=9.09, 4.04 Hz, 1H) 7.18 (ddd, J=9.09, 7.33, 3.28 Hz, 1H) 7.48 (dd, J=8.97, 3.16 Hz, 1H); HPLC Retention Time: 3.39 min; MS (ESI+) for C9H9FO2 m/z 169.1 (M+H)+.

Reference： [1] Patent: WO2018/161008, 2018, A1, . Location in patent: Paragraph 00206-00209

3
[ 459-60-9 ]
[ 75-36-5 ]
[ 445-82-9 ]
[ 394-32-1 ]

Reference： [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1617,1621[2] Bulletin de la Societe Chimique de France, 1956, p. 629,632
[3] Patent: WO2018/161008, 2018, A1, . Location in patent: Paragraph 00211-00216

4
[ 459-60-9 ]
[ 445-82-9 ]

Reference： [1] Patent: WO2018/161008, 2018, A1,

Yield	Reaction Conditions	Operation in experiment
86%	With iron(III) chloride; In dichloromethane; at 20℃; for 0.533333h;Cooling with ice;	2d (2.12 g, 13.5 mmol) was added to a mixture of 3b (1.27 g, 10.1 mmol) and FeCl3 (2.10 g, 12.9 mmol) in CH2Cl2 (5mL) over a period of 2 min with cooling in an ice bath. The mixture was stirred at room temperature for 0.5 h, and then poured into EtOAc-H2O. 5-Fluoro-2-methoxybenzaldehyde (4b) was obtained in quantitative yield (1.54 g). GC-MS: m/z = 154 (M+, 65%), 153 (21%), 137 (28%), 136 (34%), 108 (49%), 95 (67%), 83 (100%). A portion of the product was purified by bulb-to-bulb distillation (150C, 1 torr) and was recovered in 86% yield as a colorless liquid. 1H-NMR (300MHz,CDCl3) delta: 3.92 (s, 3H), 6.96 (dd, J =8.7, 3.6 Hz, 1H), 7.23-7.29 (m, 1H), 7.49 (dd, J =8.4, 3.0 Hz, 1H), 10.41 (d, J =3.0 Hz, 1H). 13C-NMR (75MHz, CDCl3) delta: 188.63, 158.38, 156.64 (d, J =217.7 Hz), 125.35 (d, J =5.5 Hz), 122.39 (d, J =23.4 Hz), 113.89 (d, J =23.4 Hz), 113.12 (d, J =7.4 Hz), 56.09. The NMR spectroscopic data matched those previously reported. 24)

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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 ? Nomenclature of Ethers ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Ethers ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reimer-Tiemann Reaction ? Vilsmeier-Haack Reaction

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[ CAS No. 459-60-9 ] {[proInfo.proName]}

Quality Control of [ 459-60-9 ]

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