[ CAS No. 56961-76-3 ]

Name: 56961-76-3|3,4,5-Trichlorobenzaldehyde|97%
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SKU: A109978
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Quality Control of [ 56961-76-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 56961-76-3 ]

SDS Specification

Alternatived Products of [ 56961-76-3 ]

Product Details of [ 56961-76-3 ]

CAS No. :	56961-76-3	MDL No. :	MFCD18400105
Formula :	C₇H₃Cl₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHMOHPITLLRUAC-UHFFFAOYSA-N
M.W :	209.46 g/mol	Pubchem ID :	14118321
Synonyms :

Calculated chemistry of [ 56961-76-3 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.86
TPSA :	17.07 Å²

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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0512 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0783 mg/ml ; 0.000374 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0132 mg/ml ; 0.0000631 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Safety of [ 56961-76-3 ]

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

Application In Synthesis of [ 56961-76-3 ]

* 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 [ 56961-76-3 ]
Downstream synthetic route of [ 56961-76-3 ]

[ 56961-76-3 ] Synthesis Path-Upstream 1~5

1
[ 21928-51-8 ]
[ 68-12-2 ]
[ 56961-76-3 ]

Yield	Reaction Conditions	Operation in experiment
99%	Stage #1: With isopropylmagnesium chloride In tetrahydrofuran for 0.75 h; Inert atmosphere; Cooling with ice Stage #2: for 0.5 h; Inert atmosphere	In an oven dried, nitrogen flushed, 500 mL round-bottomed flask equipped with a pressure equalizing addition funnel, 5-bromo- 1,2,3-trichlorobenzene ( 10.0 g, 38.4 mmol) was dissolved in tetrahydrofuran ( 100 mL), and the resulting solution was cooled in an ice bath under nitrogen. /soPropyl magnesium chloride (2 M solution tetrahydrofuran, 21. 1 mL, 42.3 mmol) was added dropwise with good stirring over 15 minutes via the addition funnel . After 0.5 hours, Λ/,N-dimethylformamide (3.72 mL, 48.0 mmol) was added to the dark solution with stirring . After an additional 0.5 hours, hydrochloric acid ( 1 N, 100 mL) was added with stirring . The layers were separated, and the organic layer was washed with brine. The combined aqueous layers were extracted with ether, and the combined organics were dried over sodium sulfate, filtered, and concentrated to afford the title compound as a white solid ( 10 : 1 mixture of title compound to 1,2,3-trichlorobenzene, 7.96 g, 99percent) : NM R (CDCb) δ 9.91 (s, 1H), 7.88 (s, 2H) ; EIMS m/z 209 ( [M ]+).
99%	Stage #1: With isopropylmagnesium chloride In tetrahydrofuran for 0.75 h; Cooling with ice; Inert atmosphere Stage #2: for 0.5 h;	Example 56 Preparation of 3,4,5-trichlorobenzaldehyde (C96) In an oven dried, nitrogen flushed, 500 mL round-bottomed flask equipped with a pressure equalizing addition funnel, 5-bromo-1,2,3-trichlorobenzene (10.0 g, 38.4 mmol) was dissolved in tetrahydrofuran (100 mL), and the resulting solution was cooled in an ice bath under nitrogen. isoPropyl magnesium chloride (2 M solution tetrahydrofuran, 21.1 mL, 42.3 mmol) was added dropwise with good stirring over 15 minutes via the addition funnel. After 0.5 hours, N,N-dimethylformamide (3.72 mL, 48.0 mmol) was added to the dark solution with stirring. After an additional 0.5 hours, hydrochloric acid (1 N, 100 mL) was added with stirring. The layers were separated, and the organic layer was washed with brine. The combined aqueous layers were extracted with ether, and the combined organics were dried over sodium sulfate, filtered, and concentrated to afford the title compound as a white solid (10:1 mixture of title compound to 1,2,3-trichlorobenzene, 7.96 g, 99percent): ¹H NMR (CDCl₃) δ 9.91 (s, 1H), 7.88 (s, 2H); EIMS m/z 209 ([M]⁺).

Reference： [1] Patent: WO2016/168059, 2016, A1, . Location in patent: Page/Page column 84-85
[2] Patent: US2018/98541, 2018, A1, . Location in patent: Paragraph 1464-1465

2
[ 120530-42-9 ]
[ 56961-76-3 ]
[ 59664-42-5 ]

Reference： [1] Patent: US5502073, 1996, A,

3
[ 62909-66-4 ]
[ 56961-76-3 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1929, vol. 48, p. 139

4
[ 56961-76-3 ]
[ 51-39-8 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1929, vol. 48, p. 139

5
[ 120530-42-9 ]
[ 56961-76-3 ]
[ 59664-42-5 ]

Reference： [1] Patent: US5502073, 1996, A,