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(E)-3-[2-(7-Chloro-2-quinolinyl)ethenyl]benzaldehyde
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Name

(E)-3-[2-(7-Chloro-2-quinolinyl)ethenyl]benzaldehyde

 EINECS 421-800-1
CAS No. 120578-03-2 Density 1.314 g/cm3
PSA 29.96000 LogP 4.87110
Solubility N/A Melting Point N/A
Formula C18H12ClNO Boiling Point 476.502 °C at 760 mmHg
Molecular Weight 293.752 Flash Point 241.98 °C
Transport Information N/A Appearance Pale yellow solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 120578-03-2 (3-(2-(7-CHLOROQUINOLINE-2-YL)-(E)-VINYL)BENZALDEHYDE) Hazard Symbols N/A
Synonyms

Benzaldehyde,3-[2-(7-chloro-2-quinolinyl)ethenyl]-, (E)-;(E)-3-[2-(7-Chloro-2-quinolinyl)ethenyl]benzaldehyde;

Article Data 17

(E)-3-[2-(7-Chloro-2-quinolinyl)ethenyl]benzaldehyde 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
ConditionsYield
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
ConditionsYield
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;
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
ConditionsYield
With lithium hydroxide In tetrahydrofuran; methanol at 23℃; for 24h;
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
In tetrahydrofuran; toluene at 0 - 5℃; for 1h; Yields of byproduct given;A n/a
B 92%
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
ConditionsYield
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
ConditionsYield
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;

(E)-3-[2-(7-Chloro-2-quinolinyl)ethenyl]benzaldehyde 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

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