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Name 2-Methyl-2-phenoxypropanoic acid
EINECS213-402-8
CAS No. 943-45-3
Density1.143g/cm³
PSA46.53000
LogP1.92860
Solubility1000g/L at 25℃
Melting Point98.0 to 102.0 °C
FormulaC₁₀H₁₂O₃
Boiling Point289.3 °C at 760 mmHg
Molecular Weight180.203
Flash Point111.7 °C
Transport InformationN/A
AppearanceN/A
Safety
Risk CodesN/A
Molecular Structure
Hazard SymbolsXi
SynonymsXi
Article Data24

2-Methyl-2-phenoxypropanoic acid Synthetic route

: 18672-04-3
ethyl 2-methyl-2-phenoxypropanoate

: 943-45-3
2-methyl-2-phenoxypropionic acid

Conditions

Conditions	Yield
With water; sodium hydroxide In ethanol at 26℃; for 0.5h;	94.1%
With water; sodium hydroxide In ethanol at 26℃; for 0.5h;	94.1%
With potassium hydroxide
Stage #1: ethyl 2-methyl-2-phenoxypropanoate With methanol; lithium hydroxide; water In tetrahydrofuran at 20℃; Stage #2: With hydrogenchloride In tetrahydrofuran; water pH=2;
Stage #1: ethyl 2-methyl-2-phenoxypropanoate With water; lithium hydroxide In methanol for 3h; Reflux; Stage #2: With hydrogenchloride In water pH=2;

: C12H15IO2

A: 16748-90-6
2,2-dimethylbenzofuran-3(2H)-one

B: 943-45-3
2-methyl-2-phenoxypropionic acid

Conditions

Conditions	Yield
Stage #1: C12H15IO2 With N1,N1,N12,N12-tetramethyl-7,8-dihydro-6H-dipyrido[1,2-a:2,1'-c][1,4]diazepine-2,12-diamine In N,N-dimethyl-formamide at 20℃; Inert atmosphere; Stage #2: With potassium hydroxide; water In methanol at 50℃; for 12h;	A 83% B 8.3%

: ethyl 2-(2-iodophenoxy)-2-methylpropanoate

A: 16748-90-6
2,2-dimethylbenzofuran-3(2H)-one

B: 943-45-3
2-methyl-2-phenoxypropionic acid

Conditions

Conditions	Yield
Stage #1: ethyl 2-(2-iodophenoxy)-2-methylpropanoate With N1,N1,N12,N12-tetramethyl-7,8-dihydro-6H-dipyrido[1,2-a:2,1'-c][1,4]diazepine-2,12-diamine In N,N-dimethyl-formamide at 20℃; Inert atmosphere; Stage #2: With potassium hydroxide In methanol; water at 50℃; for 12h; Inert atmosphere;	A 83% B 8%

: 2052-01-9
2-bromo-2-methylpropionic acid

: 108-95-2
phenol

: 943-45-3
2-methyl-2-phenoxypropionic acid

Conditions

Conditions	Yield
Stage #1: phenol With sodium hydroxide In butanone at 50℃; for 2h; Stage #2: 2-bromo-2-methylpropionic acid In butanone at 50℃; for 12h;	81%
Multistep reaction.;

: 57-15-8
1,1,1-trichloro-2-methyl-2-propanol

: 108-95-2
phenol

: 943-45-3
2-methyl-2-phenoxypropionic acid

Conditions

Conditions	Yield
With sodium hydroxide In acetone at 0 - 20℃; for 4h;	38%

: (1,1-dimethyl-pent-4-en-1-ynyl)-phenyl ether

A: 943-45-3
2-methyl-2-phenoxypropionic acid

B: 144-62-7
oxalic acid

Conditions

Conditions	Yield
With potassium permanganate; sodium carbonate

: 56-23-5
tetrachloromethane

: 67-64-1
acetone

: 57-15-8
1,1,1-trichloro-2-methyl-2-propanol

: 108-95-2
phenol

: 943-45-3
2-methyl-2-phenoxypropionic acid

: 56-23-5
tetrachloromethane

: 67-66-3
chloroform

: 67-64-1
acetone

: 108-95-2
phenol

: 943-45-3
2-methyl-2-phenoxypropionic acid

: 56-23-5
tetrachloromethane

: 594-61-6
2-methyllactic acid

: 67-64-1
acetone

: 108-95-2
phenol

: 943-45-3
2-methyl-2-phenoxypropionic acid

: 56-23-5
tetrachloromethane

: 67-64-1
acetone

: 108-95-2
phenol

: 943-45-3
2-methyl-2-phenoxypropionic acid

Conditions

Conditions	Yield
With sodium hydroxide

2-Methyl-2-phenoxypropanoic acid Specification

The 2-Methyl-2-phenoxypropanoic acid with the CAS number 943-45-3 is also called Propanoic acid,2-methyl-2-phenoxy-. Its molecular formula is C₁₀H₁₂O₃. The EINECS registry number is 213-402-8. The product category is Pharmacetical. This chemical is irritant. While using this chemical, you should be very cautious.

The properties of the 2-Methyl-2-phenoxypropanoic acid are: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.82; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 48.36 cm³; (15)Molar Volume: 157.6 cm³; (16)Polarizability: 19.17×10^-24cm³; (17)Surface Tension: 41.5 dyne/cm; (18)Enthalpy of Vaporization: 55.82 kJ/mol; (19)Vapour Pressure: 0.00103 mmHg at 25°C.

Uses: This chemical can react with benzylamine to prepare N-benzyl-2-methyl-2-phenoxy-propionamide. This reaction needs reagent Dicyclohexylcarbodiimide and solvent CH₂Cl₂. The yield is 94%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(Oc1ccccc1)(C)C
(2)InChI: InChI=1/C10H12O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
(3)InChIKey: ILPUOPPYSQEBNJ-UHFFFAOYAC

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	507mg/kg (507mg/kg)		Travaux de la Societe de Pharmacie de Montpellier. Vol. 34, Pg. 121, 1974.

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2-Methyl-2-phenoxypropanoic acid

2-Methyl-2-phenoxypropanoic acid Synthetic route

2-Methyl-2-phenoxypropanoic acid Specification

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