Name: 3-(2-(7-CHLOROQUINOLINE-2-YL)-(E)-VINYL)BENZALDEHYDE
SKU: 120578-03-2

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Basic Information

Molecular Structure:
CAS No.:	120578-03-2
Name:	3-(2-(7-CHLOROQUINOLINE-2-YL)-(E)-VINYL)BENZALDEHYDE
Article Data:	17

Formula:	C₁₈H₁₂ClNO
Molecular Weight:	293.752
Synonyms:	Benzaldehyde,3-[2-(7-chloro-2-quinolinyl)ethenyl]-, (E)-;(E)-3-[2-(7-Chloro-2-quinolinyl)ethenyl]benzaldehyde;
EINECS:	421-800-1
Density:	1.314 g/cm³
Boiling Point:	476.502 °C at 760 mmHg
Flash Point:	241.98 °C
Appearance:	Pale yellow solid
PSA:	29.96000
LogP:	4.87110

Synthetic route

: 4965-33-7
2-methyl-7-chloroquinoline

: 626-19-7
Isophthalaldehyde

: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

Conditions

Conditions	Yield
With lanthanum pentafluorobenzoate In toluene at 120℃; for 24h;	97%
With tert-butylammonium hexafluorophosphate(V); calcium(II) trifluoromethanesulfonate In neat (no solvent) at 130℃; Green chemistry;	93%
With acetic anhydride In toluene at 100 - 105℃; for 12 - 15h;	75.15%

: 4965-33-7
2-methyl-7-chloroquinoline

: 626-19-7
Isophthalaldehyde

A: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

B: 120578-04-3
C28H18Cl2N2

Conditions

Conditions	Yield
With acetic acid at 100℃; Product distribution / selectivity;	A 65.45% B 7.75%
With acetic anhydride In xylene for 7h; Heating; Yield given;
With acetic anhydride In xylene for 7h; Heating; Yields of byproduct given;

...Expand

: 184763-69-7
2-((S)-3-Acetoxy-1-bromo-3-{3-[(E)-2-(7-chloro-quinolin-2-yl)-vinyl]-phenyl}-propyl)-benzoic acid methyl ester

A: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

B: 139425-04-0
trans-3-[2-(7-chloroquinolin-2-yl)ethenyl]benzyl alcohol

C: 203940-18-5
3-[(E)-2-(7-chloro-2-quinolyl)vinyl]benzoic acid

D: 1026009-57-3
2-((S)-1-Bromo-3-{3-[(E)-2-(7-chloro-quinolin-2-yl)-vinyl]-phenyl}-3-hydroxy-propyl)-benzoic acid

Conditions

Conditions	Yield
With lithium hydroxide In tetrahydrofuran; methanol at 23℃; for 24h;

...Expand

: 181139-72-0
methyl-[(E)]-2-[3(S)-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl] benzoate

: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 99 percent / Et3N, 4-DMAP / CH2Cl2 / 0.25 h 2: 69 percent / NBS, (BzO)2 / CCl4 / 3 h / Heating 3: 1 N LiOH / tetrahydrofuran; methanol / 24 h / 23 °C View Scheme

: 184763-59-5
2-((S)-3-Acetoxy-3-{3-[(E)-2-(7-chloro-quinolin-2-yl)-vinyl]-phenyl}-propyl)-benzoic acid methyl ester

: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 69 percent / NBS, (BzO)2 / CCl4 / 3 h / Heating 2: 1 N LiOH / tetrahydrofuran; methanol / 24 h / 23 °C View Scheme

: 4965-33-7
2-methyl-7-chloroquinoline

: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

Conditions

Conditions	Yield
In Isophthalaldehyde

: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

: 107-21-1
ethylene glycol

: 143816-71-1
2-<3-<2-(7-chloro-2-quinolinyl)-(E)-ethenyl>phenyl>-1,3-dioxolane

Conditions

Conditions	Yield
In toluene Heating;	98%

: 1826-67-1
vinyl magnesium bromide

: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

A: 139425-04-0
trans-3-[2-(7-chloroquinolin-2-yl)ethenyl]benzyl alcohol

B: 149968-10-5
(E)-3-<2-(7-chloro-2-quinolinyl)ethenyl>-α-ethenylphenylmethanol

Conditions

Conditions	Yield
In tetrahydrofuran; toluene at 0 - 5℃; for 1h; Yields of byproduct given;	A n/a B 92%

...Expand

: 3536-96-7
vinylmagnesium chloride

: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

: 149968-10-5
(E)-3-<2-(7-chloro-2-quinolinyl)ethenyl>-α-ethenylphenylmethanol

Conditions

Conditions	Yield
In tetrahydrofuran; ethylbenzene at -15℃;	91%
Stage #1: vinylmagnesium chloride; (E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde In tetrahydrofuran; toluene at 0 - 10℃; for 1.5h; Stage #2: With ammonium acetate; water In tetrahydrofuran; toluene for 1h;

: 676-58-4
methylmagnesium chloride

: 120578-03-2
(E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde

: 139425-24-4
3-(7-Chloroquinol-2-yl-trans-ethenyl)-alpha-methylbenzyl alcohol

Conditions

Conditions	Yield
Stage #1: methylmagnesium chloride; (E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde In tetrahydrofuran at -10 - 5℃; for 2.75h; Stage #2: With water at 10 - 15℃; for 0.5h;	89.43%
In tetrahydrofuran; toluene at -10℃; for 2h; Inert atmosphere;	78%
In tetrahydrofuran; toluene at -10℃; for 2h; Inert atmosphere;	78%
Stage #1: methylmagnesium chloride; (E)-3-[2-(7-chloro-2-quinolinyl)ethenyl]benzaldehyde In toluene at -5℃; for 2h; Stage #2: With water; ammonium chloride In toluene at 5℃; for 2h; Product distribution / selectivity;

Raw Materials

626-19-7

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Specification

The Benzaldehyde,3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]-, with the CAS registry number 120578-03-2, is also known as 3-(2-(7-Chloroquinoline-2-yl)-(E)-vinyl)benzaldehyde. It belongs to the product categories of Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₈H₁₂ClNO and molecular weight is 293.75. What's more, both its IUPAC name and systematic name are the same which is called 3-[(E)-2-(7-Chloroquinolin-2-yl)ethenyl]benzaldehyde.

Physical properties about Benzaldehyde,3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]- are: (1)ACD/LogP: 4.872; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.87; (4)ACD/LogD (pH 7.4): 4.87; (5)ACD/BCF (pH 5.5): 2969.88; (6)ACD/BCF (pH 7.4): 2971.02; (7)ACD/KOC (pH 5.5): 10649.60; (8)ACD/KOC (pH 7.4): 10653.70; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.96 Å²; (13)Index of Refraction: 1.751; (14)Molar Refractivity: 91.228 cm³; (15)Molar Volume: 223.597 cm³; (16)Polarizability: 36.166×10^-24cm³; (17)Surface Tension: 59.447 dyne/cm; (18)Density: 1.314 g/cm³; (19)Flash Point: 241.98 °C; (20)Enthalpy of Vaporization: 74.023 kJ/mol; (21)Boiling Point: 476.502 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1cccc(c1)\C=C\c2nc3cc(Cl)ccc3cc2
(2) InChI: InChI=1S/C18H12ClNO/c19-16-7-5-15-6-9-17(20-18(15)11-16)8-4-13-2-1-3-14(10-13)12-21/h1-12H/b8-4+
(3) InChIKey: JTRDWIOIDMLMNN-XBXARRHUSA-N