CAS No.258273-31-3,3-CYANO-4-ISOPROPOXYBENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	258273-31-3
Name:	3-CYANO-4-ISOPROPOXYBENZOIC ACID
Article Data:	11

Formula:	C₁₁H₁₁NO₃
Molecular Weight:	205.213
Synonyms:	3-Cyano-4-[(1-methylethyl)oxy]benzoicacid;3-Cyano-4-isopropoxybenzoic acid;3-Cyano-4-isopropyloxybenzoic acid;
Density:	1.231 g/cm³
Boiling Point:	371.39 °C at 760 mmHg
Flash Point:	178.41 °C
PSA:	70.32000
LogP:	2.04368

Synthetic route

: 213598-11-9
3-cyano-4-isopropoxybenzoic acid methyl ester

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Stage #1: methyl 3-cyano-4-[(1-methylethyl)oxy]benzoate With ethanol; sodium hydroxide In tetrahydrofuran at 20℃; for 4h; Stage #2: With hydrogenchloride In tetrahydrofuran; water	92%
With ethanol; sodium hydroxide In tetrahydrofuran at 20℃; for 4h;	92%
Stage #1: methyl 3-cyano-4-[(1-methylethyl)oxy]benzoate With potassium hydroxide In tetrahydrofuran; water at 0 - 20℃; for 16h; Stage #2: With hydrogenchloride In water for 2h;	87%

: 14348-41-5
3-bromo-4-hydroxy-benzoic acid

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: caesium carbonate / N,N-dimethyl-formamide / 16 h / 80 °C 2.1: 1-methyl-pyrrolidin-2-one / 16 h / 200 °C 3.1: water; lithium hydroxide / 1,4-dioxane / 1.5 h / 30 °C 3.2: 20 °C View Scheme
Multi-step reaction with 4 steps 1: hydrogenchloride / 20 °C 2: potassium carbonate / acetonitrile / Reflux 3: tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 120 °C / Inert atmosphere 4: sodium hydroxide / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 4 steps 1.1: hydrogenchloride / water / 20 °C 2.1: potassium carbonate / acetonitrile / Reflux 3.1: tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 120 °C / Inert atmosphere 4.1: sodium hydroxide; water / isopropyl alcohol / 20 °C 4.2: pH 4 - 5 View Scheme

: 1034689-05-8
1-methylethyl 3-bromo-4-[(1-methylethyl)oxy]benzoate

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: 1-methyl-pyrrolidin-2-one / 16 h / 200 °C 2.1: water; lithium hydroxide / 1,4-dioxane / 1.5 h / 30 °C 2.2: 20 °C View Scheme

: 1261173-10-7
1-methylethyl 3-cyano-4-[(1-methylethyl)oxy]benzoate

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Stage #1: 1-methylethyl 3-cyano-4-[(1-methylethyl)oxy]benzoate With water; lithium hydroxide In 1,4-dioxane at 30℃; for 1.5h; Stage #2: With hydrogenchloride In 1,4-dioxane; water at 20℃;
Stage #1: 1-methylethyl 3-cyano-4-[(1-methylethyl)oxy]benzoate With water; sodium hydroxide In isopropyl alcohol at 20℃; Stage #2: With hydrogenchloride In water pH=~ 2;
Stage #1: 1-methylethyl 3-cyano-4-[(1-methylethyl)oxy]benzoate With water; sodium hydroxide In isopropyl alcohol at 20℃; Stage #2: With hydrogenchloride In water pH=2;

: 15126-06-4
methyl 3-iodo-4-hydroxybenzoate

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium cyanide / N,N-dimethyl-formamide / 24 h / 120 °C / Inert atmosphere 2: potassium carbonate / N,N-dimethyl-formamide / 12 h / 90 °C / Inert atmosphere 3: sodium hydroxide / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1.1: copper(l) cyanide / N,N-dimethyl-formamide / 24 h / 120 °C / Inert atmosphere 1.2: 12 h / 90 °C / Cooling with ice 2.1: sodium hydroxide; water / isopropyl alcohol / 20 °C 2.2: pH 4 - 5 View Scheme
Multi-step reaction with 3 steps 1: sodium cyanide / N,N-dimethyl-formamide / 18 h / 105 °C 2: potassium carbonate / N,N-dimethyl-formamide / 14 h / 90 °C 3: sodium hydroxide; ethanol / tetrahydrofuran / 4 h / 20 °C View Scheme

: 99-76-3
methyl 4-hydroxylbenzoate

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: Iodine monochloride; acetic acid / 20 - 65 °C 2: sodium cyanide / N,N-dimethyl-formamide / 24 h / 120 °C / Inert atmosphere 3: potassium carbonate / N,N-dimethyl-formamide / 12 h / 90 °C / Inert atmosphere 4: sodium hydroxide / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: Iodine monochloride / acetic acid / 65 °C 2.1: copper(l) cyanide / N,N-dimethyl-formamide / 24 h / 120 °C / Inert atmosphere 2.2: 12 h / 90 °C / Cooling with ice 3.1: sodium hydroxide; water / isopropyl alcohol / 20 °C 3.2: pH 4 - 5 View Scheme
Multi-step reaction with 4 steps 1: acetic acid; Iodine monochloride / 24.6 h / 20 - 65 °C 2: sodium cyanide / N,N-dimethyl-formamide / 18 h / 105 °C 3: potassium carbonate / N,N-dimethyl-formamide / 14 h / 90 °C 4: sodium hydroxide; ethanol / tetrahydrofuran / 4 h / 20 °C View Scheme
Multi-step reaction with 4 steps 1: magnesium chloride / dichloromethane / 44 °C / Large scale 2: hydroxylamine hydrochloride; acetyl chloride / N,N-dimethyl-formamide; acetonitrile / 2 h / 80 °C / Large scale 3: potassium carbonate / N,N-dimethyl-formamide; acetonitrile / 80 °C / Large scale 4: sodium hydroxide / tetrahydrofuran / 1 h / 60 °C / Large scale View Scheme

: 156001-68-2
methyl 3-cyano-4-hydroxybenzoate

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 12 h / 90 °C / Inert atmosphere 2: sodium hydroxide / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 80 °C 2: sodium hydroxide / methanol; water / 2 h / 25 °C View Scheme
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 14 h / 90 °C 2: sodium hydroxide; ethanol / tetrahydrofuran / 4 h / 20 °C View Scheme

: 29415-97-2
methyl 3-bromo-4-hydroxybenzoate

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / Reflux 2: tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 120 °C / Inert atmosphere 3: sodium hydroxide / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetonitrile / Reflux 2.1: tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 120 °C / Inert atmosphere 3.1: sodium hydroxide; water / isopropyl alcohol / 20 °C 3.2: pH 4 - 5 View Scheme
Multi-step reaction with 3 steps 1: copper(l) iodide / N,N-dimethyl-formamide / 120 °C 2: potassium carbonate / N,N-dimethyl-formamide / 80 °C 3: sodium hydroxide / methanol; water / 2 h / 25 °C View Scheme

: 676602-31-6
3-cyano-4-fluorobenzoic acid methyl ester

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: sodium hexamethyldisilazane / tetrahydrofuran / 20 °C / Cooling with ice 1.2: 16 h / 50 °C 2.1: sodium hydroxide; water / isopropyl alcohol / 20 °C 2.2: pH ~ 2 View Scheme
Multi-step reaction with 2 steps 1.1: sodium hexamethyldisilazane / tetrahydrofuran / 17 h / 20 - 50 °C / Cooling with ice 2.1: sodium hydroxide; water / isopropyl alcohol / 20 °C 2.2: pH 2 View Scheme

: 171050-06-9
3-cyano-4-fluorobenzoic acid

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: toluene-4-sulfonic acid / 80 - 90 °C 2.1: sodium hexamethyldisilazane / tetrahydrofuran / 20 °C / Cooling with ice 2.2: 16 h / 50 °C 3.1: sodium hydroxide; water / isopropyl alcohol / 20 °C 3.2: pH ~ 2 View Scheme
Multi-step reaction with 3 steps 1.1: toluene-4-sulfonic acid / 90 °C 2.1: sodium hexamethyldisilazane / tetrahydrofuran / 17 h / 20 - 50 °C / Cooling with ice 3.1: sodium hydroxide; water / isopropyl alcohol / 20 °C 3.2: pH 2 View Scheme

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Specification

The 3-Cyano-4-isopropoxybenzoic acid with the CAS number 258273-31-3 is also called Benzoic acid,3-cyano-4-(1-methylethoxy)-. The IUPAC name is 3-cyano-4-propan-2-yloxybenzoic acid. Its molecular formula is C₁₁H₁₁NO₃. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the 3-Cyano-4-isopropoxybenzoic acid are: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 70.32 Å²; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 53.199 cm³; (15)Molar Volume: 166.751 cm³; (16)Polarizability: 21.09×10^-24cm³; (17)Surface Tension: 53.133 dyne/cm; (18)Enthalpy of Vaporization: 65.24 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)Oc1ccc(cc1C#N)C(=O)O
(2)InChI: InChI=1/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)
(3)InChIKey: FQGLEMDXDTZJMJ-UHFFFAOYAU