Product Name

  • Name

    4-(2'-BROMOETHYL)-1,3-DIHYDRO-2H-INDOLE-2-ONE

  • EINECS 1308068-626-2
  • CAS No. 120427-96-5
  • Article Data7
  • CAS DataBase
  • Density 1.529 g/cm3
  • Solubility
  • Melting Point 153-155°C
  • Formula C10H10BrNO
  • Boiling Point 373.798 °C at 760 mmHg
  • Molecular Weight 240.099
  • Flash Point 179.867 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 120427-96-5 (4-(2'-BROMOETHYL)-1,3-DIHYDRO-2H-INDOLE-2-ONE)
  • Hazard Symbols
  • Synonyms 4-(2-Bromoethyl)-1,3-dihydro-2H-indol-2-one;4-(2-Bromoethyl)indolin-2-one;
  • PSA 29.10000
  • LogP 2.25660

Synthetic route

4-(2-bromoethyl)-3-chloro-1,3-dihydro-2H-indolin-2-one
120427-95-4

4-(2-bromoethyl)-3-chloro-1,3-dihydro-2H-indolin-2-one

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
With sodium hypophosphite; palladium on activated charcoal In ethyl acetate for 0.583333h; Heating;95%
With sodium hypophosphite monohydrate; palladium on activated charcoal In water; ethyl acetate Large scale;95%
With sodium hypophosphite hydrate; palladium 10% on activated carbon In water; ethyl acetate for 1h; Heating / reflux;88.97%
With phosphonic Acid; sodium iodide In ethanol at 70℃; for 5h; Reagent/catalyst;86.7%
2-(2-bromoethyl)benzaldehyde
22901-09-3

2-(2-bromoethyl)benzaldehyde

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 80 percent / MeONa / methanol / 1 h / 0 °C
2: 53 percent / AcCl, FeCl3 / CH2Cl2 / 3 h / 0 - 5 °C
3: 95 percent / aq. NaH2PO2 / 10percent Pd-C / ethyl acetate / 0.58 h / Heating
View Scheme
2-(2-bromoethyl)-β-nitrostyrene

2-(2-bromoethyl)-β-nitrostyrene

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 53 percent / AcCl, FeCl3 / CH2Cl2 / 3 h / 0 - 5 °C
2: 95 percent / aq. NaH2PO2 / 10percent Pd-C / ethyl acetate / 0.58 h / Heating
View Scheme
sodium phosphinate hydrate

sodium phosphinate hydrate

pyrographite
7440-44-0

pyrographite

palladium
7440-05-3

palladium

4-(2-bromoethyl)-3-chloro-1,3-dihydro-2H-indolin-2-one
120427-95-4

4-(2-bromoethyl)-3-chloro-1,3-dihydro-2H-indolin-2-one

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
In water
...Expand
sodium phosphinate hydrate

sodium phosphinate hydrate

4-(2-bromoethyl)-3-chloro-1,3-dihydro-2H-indolin-2-one
120427-95-4

4-(2-bromoethyl)-3-chloro-1,3-dihydro-2H-indolin-2-one

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
carbon palladium In water17.0 g (82%)
isochromane
493-05-0

isochromane

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: bromine / water / Irradiation
2: water; methanol / Acidic conditions; Large scale
3: iron(III) chloride / Acidic conditions; Large scale
4: palladium on activated charcoal; sodium hypophosphite monohydrate / water; ethyl acetate / Large scale
View Scheme
Multi-step reaction with 7 steps
1: zinc(II) chloride / dichloromethane / Reflux
2: hexamethylenetetramine; acetic acid / ethanol; water
3: N-butylamine; acetic acid; nitromethane / methanol / 20 °C
4: iron(III) chloride / dichloromethane / 0 - 5 °C
5: hydrazine hydrate; palladium 10% on activated carbon / methanol
6: sodium hydroxide; water / methanol / Reflux
7: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
1-Bromoisochromane
50683-32-4

1-Bromoisochromane

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: water; methanol / Acidic conditions; Large scale
2: iron(III) chloride / Acidic conditions; Large scale
3: palladium on activated charcoal; sodium hypophosphite monohydrate / water; ethyl acetate / Large scale
View Scheme
2-(2-bromoethyl)-β-nitrostyrene

2-(2-bromoethyl)-β-nitrostyrene

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: iron(III) chloride / Acidic conditions; Large scale
2: palladium on activated charcoal; sodium hypophosphite monohydrate / water; ethyl acetate / Large scale
View Scheme
4-[2-(benzoyloxy)ethyl]-3-chloro-1,3-dihydro-2H-indolin-2-one
139122-17-1

4-[2-(benzoyloxy)ethyl]-3-chloro-1,3-dihydro-2H-indolin-2-one

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrazine hydrate; palladium 10% on activated carbon / methanol
2: sodium hydroxide; water / methanol / Reflux
3: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
4-(2-benzoyloxyethyl)-1,3-dihydro-2H-indolin-2-one
139122-18-2

4-(2-benzoyloxyethyl)-1,3-dihydro-2H-indolin-2-one

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium hydroxide; water / methanol / Reflux
2: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
4-(2'-hydroxyethyl)-1,3-dihydro-2H-indol-2-one
139122-19-3

4-(2'-hydroxyethyl)-1,3-dihydro-2H-indol-2-one

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
With carbon tetrabromide; triphenylphosphine In dichloromethane at 0 - 20℃;
2-(2-methyl-3-nitrophenyl)acetic acid
23876-15-5

2-(2-methyl-3-nitrophenyl)acetic acid

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: borane-THF / tetrahydrofuran / 3 h / 0 - 20 °C / Inert atmosphere
2.1: sodium hydride / tetrahydrofuran; mineral oil / 0.5 h / 0 °C / Inert atmosphere
2.2: 8 h / 20 °C / Inert atmosphere
3.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0.33 h / 0 °C / Inert atmosphere
3.2: 8 h / 20 °C / Inert atmosphere
4.1: sodium hydroxide / tetrahydrofuran / 0.17 h / 0 °C
4.2: 1 h / 20 °C / pH 1.5
5.1: palladium 10% on activated carbon; hydrogen / ethanol / 5 h / 20 °C
6.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
2-[2-(chloromethyl)phenyl]ethylbenzoate
168476-58-2

2-[2-(chloromethyl)phenyl]ethylbenzoate

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: hexamethylenetetramine; acetic acid / ethanol; water
2: N-butylamine; acetic acid; nitromethane / methanol / 20 °C
3: iron(III) chloride / dichloromethane / 0 - 5 °C
4: hydrazine hydrate; palladium 10% on activated carbon / methanol
5: sodium hydroxide; water / methanol / Reflux
6: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
2-(2-methyl-3-nitrophenyl)ethyl alcohol
855382-76-2

2-(2-methyl-3-nitrophenyl)ethyl alcohol

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.5 h / 0 °C / Inert atmosphere
1.2: 8 h / 20 °C / Inert atmosphere
2.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0.33 h / 0 °C / Inert atmosphere
2.2: 8 h / 20 °C / Inert atmosphere
3.1: sodium hydroxide / tetrahydrofuran / 0.17 h / 0 °C
3.2: 1 h / 20 °C / pH 1.5
4.1: palladium 10% on activated carbon; hydrogen / ethanol / 5 h / 20 °C
5.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
1-[(2-methyl-3-nitrophenethyloxy)methyl]benzene
1426679-26-6

1-[(2-methyl-3-nitrophenethyloxy)methyl]benzene

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0.33 h / 0 °C / Inert atmosphere
1.2: 8 h / 20 °C / Inert atmosphere
2.1: sodium hydroxide / tetrahydrofuran / 0.17 h / 0 °C
2.2: 1 h / 20 °C / pH 1.5
3.1: palladium 10% on activated carbon; hydrogen / ethanol / 5 h / 20 °C
4.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
ethyl 3-[2-[2-(benzyloxy)ethyl]-6-nitrophenyl]-2-oxopropanoate
1441070-77-4

ethyl 3-[2-[2-(benzyloxy)ethyl]-6-nitrophenyl]-2-oxopropanoate

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sodium hydroxide / tetrahydrofuran / 0.17 h / 0 °C
1.2: 1 h / 20 °C / pH 1.5
2.1: palladium 10% on activated carbon; hydrogen / ethanol / 5 h / 20 °C
3.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
2-[2-[2-(benzyloxy)ethyl]-6-nitrophenyl]acetic acid
1426679-27-7

2-[2-[2-(benzyloxy)ethyl]-6-nitrophenyl]acetic acid

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: palladium 10% on activated carbon; hydrogen / ethanol / 5 h / 20 °C
2: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
benzoic acid (2-formyl)phenethyl ester
139122-15-9

benzoic acid (2-formyl)phenethyl ester

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: N-butylamine; acetic acid; nitromethane / methanol / 20 °C
2: iron(III) chloride / dichloromethane / 0 - 5 °C
3: hydrazine hydrate; palladium 10% on activated carbon / methanol
4: sodium hydroxide; water / methanol / Reflux
5: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
benzoic acid (2-(2-nitroethenyl))phenethyl ester
139122-16-0

benzoic acid (2-(2-nitroethenyl))phenethyl ester

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: iron(III) chloride / dichloromethane / 0 - 5 °C
2: hydrazine hydrate; palladium 10% on activated carbon / methanol
3: sodium hydroxide; water / methanol / Reflux
4: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
View Scheme
sodium acetate
127-09-3

sodium acetate

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

4-(2-acetoxyethyl)-1,3-dihydro-2H-indolin-2-one
168476-61-7

4-(2-acetoxyethyl)-1,3-dihydro-2H-indolin-2-one

Conditions
ConditionsYield
In ethanol; water for 24h; Heating;89%
di-n-propylamine
142-84-7

di-n-propylamine

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

A

ropinirole hydrochloride
91374-20-8

ropinirole hydrochloride

B

4-ethylenyl-1,3-dihydro-2H-indol-2-one

4-ethylenyl-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
With hydrogenchloride In water Large scale;A 57%
B 38%
...Expand
di-n-propylamine
142-84-7

di-n-propylamine

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

ropinirole hydrochloride
91374-20-8

ropinirole hydrochloride

Conditions
ConditionsYield
Stage #1: di-n-propylamine; 4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one In water; acetonitrile at 65 - 70℃; for 1.25h;
Stage #2: With hydrogenchloride In water pH=2;		50%
propylamine
107-10-8

propylamine

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

A

4-ethylenyl-1,3-dihydro-2H-indol-2-one

4-ethylenyl-1,3-dihydro-2H-indol-2-one

B

N-Despropylropinirole

N-Despropylropinirole

Conditions
ConditionsYield
Reflux;A 35%
B 45%
...Expand
di-n-propylamine
142-84-7

di-n-propylamine

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

A

Ropinirole
91374-21-9

Ropinirole

B

4-ethylenyl-1,3-dihydro-2H-indol-2-one

4-ethylenyl-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
In water for 2.5h; Heating;A n/a
B 38%
...Expand
4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

Ropinirole
91374-21-9

Ropinirole

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
3: 80 percent / pyridine / CH2Cl2 / 5 - 10 °C
4: H2O / 2 h / Heating
View Scheme
Multi-step reaction with 4 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
3: 80 percent / pyridine / CH2Cl2 / 5 - 10 °C
4: H2O / 2 h / Heating
View Scheme
Multi-step reaction with 4 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
3: 87 percent / pyridine / CH2Cl2 / 4 h / 5 - 10 °C
4: H2O / 2 h / Heating
View Scheme
4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

4-ethylenyl-1,3-dihydro-2H-indol-2-one

4-ethylenyl-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
3: 80 percent / pyridine / CH2Cl2 / 5 - 10 °C
4: H2O / 2 h / Heating
View Scheme
Multi-step reaction with 4 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
3: 80 percent / pyridine / CH2Cl2 / 5 - 10 °C
4: H2O / 2 h / Heating
View Scheme
Multi-step reaction with 4 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
3: 87 percent / pyridine / CH2Cl2 / 4 h / 5 - 10 °C
4: H2O / 2 h / Heating
View Scheme
4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

4-(2'-hydroxyethyl)-1,3-dihydro-2H-indol-2-one
139122-19-3

4-(2'-hydroxyethyl)-1,3-dihydro-2H-indol-2-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
View Scheme
4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl methanesulfonate
139122-21-7

2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl methanesulfonate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
3: 80 percent / pyridine / CH2Cl2 / 5 - 10 °C
View Scheme
4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

2-(2'-oxo-2,3-dihydro-4-indolyl)ethyl benzenesulphonate
139122-22-8

2-(2'-oxo-2,3-dihydro-4-indolyl)ethyl benzenesulphonate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
3: 80 percent / pyridine / CH2Cl2 / 5 - 10 °C
View Scheme
4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one
120427-96-5

4-(2'-bromoethyl)-1,3-dihydro-2H-indol-2-one

2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl-4-methylbenzene-1-sulfonate
139122-20-6

2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl-4-methylbenzene-1-sulfonate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 89 percent / ethanol; H2O / 24 h / Heating
2: 70 percent / aq. HCl / 2.5 h / Heating
3: 87 percent / pyridine / CH2Cl2 / 4 h / 5 - 10 °C
View Scheme

4-(2-Bromoethyl)-2-oxoindole Specification

The 4-(2-Bromoethyl)-2-oxoindole, with the CAS registry number 120427-96-5, is also known as 4-(2-Bromoethyl)-1,3-dihydro-2H-indol-2-one. It belongs to the product category of Pharmaceutical Material and Intermeidates. This chemical's molecular formula is C10H10BrNO and molecular weight is 240.10. What's more, its systematic name is called 2H-Indol-2-one, 4-(2-bromoethyl)-. It is a useful synthetic intermediate.

Physical properties about 4-(2-Bromoethyl)-2-oxoindole are: (1) ACD/LogP: 1.35; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.35; (4) ACD/LogD (pH 7.4): 1.35; (5) ACD/BCF (pH 5.5): 6.24; (6) ACD/BCF (pH 7.4): 6.24; (7) ACD/KOC (pH 5.5): 128.99; (8) ACD/KOC (pH 7.4): 128.99; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 29.43 Å2; (13) Index of Refraction: 1.648; (14) Molar Refractivity: 54.99 cm3; (15) Molar Volume: 151 cm3; (16) Surface Tension: 49.1 dyne/cm; (17) Density: 1.57 g/cm3; (18) Flash Point: 182.4 °C; (19) Enthalpy of Vaporization: 62.58 kJ/mol; (20) Boiling Point: 378 °C at 760 mmHg; (21) Vapour Pressure: 6.49E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES:c1cc(c2=CC(=O)N=c2c1)CCBr
(2) InChI: InChI=1/C10H8BrNO/c11-5-4-7-2-1-3-9-8(7)6-10(13)12-9/h1-3,6H,4-5H2
(3) InChIKey: KEFXEJHKEJPEOB-UHFFFAOYAI

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