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[ CAS No. 55304-75-1 ] {[proInfo.proName]}

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

2D 3D

Chemical Structure| 55304-75-1

Chemical Structure| 55304-75-1

Structure of 55304-75-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 55304-75-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 55304-75-1 ]

SDS Specification

Alternatived Products of [ 55304-75-1 ]

Product Citations

Product Details of [ 55304-75-1 ]

CAS No. :	55304-75-1	MDL No. :	MFCD00042245
Formula :	C₆H₂Cl₂F₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPWAAFFFSGQECJ-UHFFFAOYSA-N
M.W :	215.99	Pubchem ID :	1810337
Synonyms :

Calculated chemistry of [ 55304-75-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.26
TPSA :	12.89 ?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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0351 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0518 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0153 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.94

Safety of [ 55304-75-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 55304-75-1 ]

* 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 [ 55304-75-1 ]

[ 55304-75-1 ] Synthesis Path-Downstream 1~2

1
[ 55304-75-1 ]
[ 1520-70-3 ]
[ 163238-02-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,2011,vol. 59,p. 783 - 786

2
[ 55304-75-1 ]
[ 22237-13-4 ]
[ 1426922-07-7 ]

Yield	Reaction Conditions	Operation in experiment
78%	With potassium phosphate; palladium diacetate; In water; N,N-dimethyl-formamide; at 20℃; for 12h;	A DMF/water solution (1:1, 2 mL per 1 mmol of 1) of K3 PO4 (1.5 mmol),Pd(OAc)2 (2 mol %), and arylboronic acid 2a-n (0.9 mmol) was stirred atroom temperature for 8-12 h (tlc control). After completion of the reaction, themixture was extracted with CH2Cl2 and the combined organic layers weredried (Na2SO4), filtered and the filtrate was concentrated in vacuo. The residuewas purified by column chromatography (silica gel, EtOAc/heptane = 1:4).Starting with 1 (216 mg, 1.00 mmol), K3PO4 (165 mg, 1.50 mmol), Pd(OAc)2(2 mol %), 4-ethoxyphenylboronic acid (149 mg, 0.90 mmol), and a solution ofDMF and water (1:1, 5 mL), 3g was isolated as a white solid (235 mg, 78%),mp = 74-75 C. 1H NMR (300 MHz, CDCl3): d = 1.36 (t, 3H, CH3), 4.01 (q, 2H,CH2), 6.87 (d, J = 8.91 Hz, 2H, ArH), 7.30 (dd, J = 8.37, J = 0.75 Hz, 1H, ArH), 7.40(d, J = 8.46 Hz, 2H, ArH), 7.90 (d, J = 8.51 Hz, 1H, ArH). 13C NMR (75.46 MHz,CDCl3): d = 13.7 (CH3), 62.5 (OCH2), 113.1 (CH), 115.3 (d, 1JCF = 252.42 Hz, CF3),120.9 (CH), 122.0 (q, 2JCF = 63.26, Hz, C), 124.3(C), 126.6 (C), 127.9 (C), 129.1(C),129.3 (d, 4JCF 1.95 Hz CH), 136.6 (q, 3JCF = 5.01 Hz CH), 152.3 (C), 157.9 (d,JCF = 2.82 Hz, C), 159 (C). 19F NMR (282.4 MHz, CDCl3): d = 57.02 (CF). IR (ATR,cm 1): m = 3064 (w), 2980 (m), 2877 (w), 1660 (w), 1544 (w), 1140 (m), 816 (s).MS (EI, 70 eV): m/z (%) 301 (57) [M+], 273 (100), 238 (12). HRMS (EI) calcd forC14H11ClF3NO [M+]: 301.04758, found 301.04758.

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 1669 - 1672

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Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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.
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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.
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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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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H310	Fatal in contact with skin
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H400	Very toxic to aquatic life
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H402	Harmful to aquatic life
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H411	Toxic 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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