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[ CAS No. 700381-18-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Chemical Structure| 700381-18-6

Chemical Structure| 700381-18-6

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Quality Control of [ 700381-18-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 700381-18-6 ]

SDS Specification

Alternatived Products of [ 700381-18-6 ]

Product Citations

Product Details of [ 700381-18-6 ]

CAS No. :	700381-18-6	MDL No. :	MFCD00671769
Formula :	C₈H₈BrFO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LXUGHXUXEMUEKR-UHFFFAOYSA-N
M.W :	219.05	Pubchem ID :	20111745
Synonyms :

Calculated chemistry of [ 700381-18-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.73
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.184 mg/ml ; 0.000839 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.89 mg/ml ; 0.00406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0187 mg/ml ; 0.0000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Safety of [ 700381-18-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 700381-18-6 ]

* 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 [ 700381-18-6 ]

[ 700381-18-6 ] Synthesis Path-Downstream 1~3

1
[ 426831-32-5 ]
[ 700381-18-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen bromide; In chloroform; water; at 20℃; for 1h;	This intermediate is synthesised as follows: Add Sodium borohydride (540 mg, 13.95 mmol) in portions to a solution of 5-Fluoro-2- methoxy-benzaldehyde (2.15g, 13.94 mmol) in absolute EtOH (20 ml) and stir at room temperature. After lh, evaporate the solvent, dilute the residue in CH2Cl2 and treat with aqueous 3M HCI. Separate the phases, wash the organic one twice with H2O, dry over Na2S04 and concentrate at vacuum to obtain pure (5-Fluoro-2-methoxy-phenyl)-methanol as white solid. Add aqueous concentrated HBr (15 ml) to a solution of (5-Fluoro-2- methoxy-phenyl)-methanol (1.9g, 12.17 mmol) in CHC13 (10 ml) and stir at room temperature. After 1h, separate the phases, wash the aqueous one with CH2C12, combine organic phases, wash with H2O, dry over Na2SO4 and concentrate at vacuum to obtain a residue. Purify the residue by column chromatography on silica gel eluting with hexane to afford 2-Bromomethyl-4-fluoro-1-methoxy-benzene as white solid.'H-NMR (CDCl3, 200 MHz) : 8 7.06 (dd, J=3.0 and 8.6 Hz, 1H), 6.98 (m, 1H), 6.81 (dd, J= 4.4 and 9.0 Hz, 1H), 4.50 (s, 2H), 3.87 (s, 3H).
	With hydrogen bromide; In chloroform; at 20℃; for 2h;	Step 2: To 43 (1 eq, 17.9 mmol, 2.8 g) in CHCU (18 ml_) at room temperature, added HBr (22 mL) and the reaction mixture was stirred 2h, then diluted with dichloromethan, washed with water then brine, dried over sodium sulfate, and concentrated in vacuo to give 44 (3.3 g) as an off-white solid.
	With phosphorus tribromide; In dichloromethane; for 0.5h;	b) Preparation of 2-bromomethyl-4-fluoro-1-methoxy-benzenePhosphorus tribromide (0.312 mL, 3.28 mmol) is added to a solution of (5-fluoro-2- methoxy-phenyl)-methanol (1.03 g, 6.56 mmol) in DCM (10 mL). After 30 minutes, the reaction mixture is poured directly on to a silica gel column and eluted with DCM to afford 2-bromomethyl-4-fluoro-1-methoxy-benzene.

Reference： [1]Patent: WO2005/66144,2005,A1 .Location in patent: Page/Page column 42-43
[2]Patent: WO2011/46771,2011,A1 .Location in patent: Page/Page column 148
[3]European Journal of Organic Chemistry,2017,vol. 2017,p. 996 - 1003
[4]Patent: WO2006/125593,2006,A1 .Location in patent: Page/Page column 22

2
[ 19415-51-1 ]
[ 700381-18-6 ]

Reference： [1]Patent: WO2011/46771,2011,A1
[2]European Journal of Organic Chemistry,2017,vol. 2017,p. 996 - 1003
[3]Patent: WO2006/125593,2006,A1

3
[ 399-54-2 ]
[ 700381-18-6 ]

Reference： [1]European Journal of Organic Chemistry,2017,vol. 2017,p. 996 - 1003

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Isomers

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 ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Nomenclature of Ethers ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Ethers ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions of Ethers ? Reimer-Tiemann Reaction ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

Historical Records

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