CAS No.52240-25-2,4-CHLORO-BETA-METHYL-Y-OXO-BENZENEBUTANOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52240-25-2
Name:	4-CHLORO-BETA-METHYL-Y-OXO-BENZENEBUTANOIC ACID
Article Data:	9

Formula:	C₁₁H₁₁ClO₃
Molecular Weight:	226.66
Synonyms:	3-(p-Chlorobenzoyl)butanoic acid;Butyric acid, 3-p-chlorobenzoyl- (6CI);3-(p-Chlorobenzoyl)butyric acid;
EINECS:	610-810-1
Density:	1.277 g/cm³
Melting Point:	82-83 °C
Boiling Point:	407.626 °C at 760 mmHg
Flash Point:	200.325 °C
PSA:	54.37000
LogP:	2.63350

Synthetic route

: 53012-96-7
4-(4-chlorophenyl)-3-methyl-4-oxobutyronitrile

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

Conditions

Conditions	Yield
With hydrogenchloride; water at 100℃; for 5h; Inert atmosphere;	72%
With hydrogenchloride; water at 100℃; for 5h; Inert atmosphere;	72%
With hydrogenchloride; water Heating;	54.6%
With hydrogenchloride; water

: 6285-05-8
4'-chloropropiophenone

lithium-bromoacetate: lithium-bromoacetate

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

Conditions

Conditions	Yield

: 104-88-1
4-chlorobenzaldehyde

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium cyanide / dimethylformamide / 2 h / 40 °C 2: 54.6 percent / conc. HCl, water / Heating View Scheme
Multi-step reaction with 2 steps 1: sodium cyanide / N,N-dimethyl-formamide; methanol 2: hydrogenchloride; water View Scheme
Multi-step reaction with 2 steps 1.1: N,N-dimethyl-formamide / 2 h / 35 - 38 °C / Inert atmosphere 1.2: 3.5 h / 40 °C / Inert atmosphere 2.1: hydrogenchloride; water / 5 h / 100 °C / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1.1: sodium cyanide / N,N-dimethyl-formamide / 2 h / 35 - 38 °C / Inert atmosphere 1.2: 40 °C / Inert atmosphere 2.1: hydrogenchloride; water / 5 h / 100 °C / Inert atmosphere View Scheme

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

: 85633-96-1
3-methyl-4-oxo-4-(3'-nitro-4'-chloro-phenyl)-butyric acid

Conditions

Conditions	Yield
With nitric acid at -15 - -10℃; for 0.5h;	98%
With nitric acid at -15 - -10℃; Inert atmosphere;	90%
With nitric acid at -15 - -10℃; Inert atmosphere;	90%
With nitric acid In water

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

: 5-methyl-6-<2-(2-pyrrolyl)-5-benzimidazoyl>-2,3,4,5-tetrahydro-pyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 2: 98 percent / hydrazine hydrate / acetic acid / 2.5 h / 100 °C 3: 86 percent / butan-1-ol / 20 h / Heating 4: 88.6 percent / H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h 5: 32 percent / sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

: 5-methyl-6<2-(2-thiazolyl)-5-benzimidazoyl>-2,3,4,5-tetrahydro-pyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 2: 98 percent / hydrazine hydrate / acetic acid / 2.5 h / 100 °C 3: 86 percent / butan-1-ol / 20 h / Heating 4: 88.6 percent / H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h 5: 29 percent / sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

: 5-methyl-6-<2-(1,2,4-triazol-5-yl)-5-benzimidazoyl>-2,3,4,5-tetrahydro-pyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 2: 98 percent / hydrazine hydrate / acetic acid / 2.5 h / 100 °C 3: 86 percent / butan-1-ol / 20 h / Heating 4: 88.6 percent / H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h 5: 25 percent / sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

: 5-methyl-6-<2-(5-<1-methyl>pyrazolyl)-5-benzimidazoyl>-2,3,4,5-tetrahydro-pyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 2: 98 percent / hydrazine hydrate / acetic acid / 2.5 h / 100 °C 3: 86 percent / butan-1-ol / 20 h / Heating 4: 88.6 percent / H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h 5: 68 percent / sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

: 5-methyl-6-<2-(3-<1-methyl>pyrazolyl)-5-benzimidazoyl>-2,3,4,5-tetrahydro-pyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 2: 98 percent / hydrazine hydrate / acetic acid / 2.5 h / 100 °C 3: 86 percent / butan-1-ol / 20 h / Heating 4: 88.6 percent / H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h 5: 54 percent / sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

: 52240-25-2
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

: 5-methyl-6-<2-(2-<5-chlorothienyl>)-5-benzimidazoyl>-2,3,4,5-tetrahydro-pyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 2: 98 percent / hydrazine hydrate / acetic acid / 2.5 h / 100 °C 3: 86 percent / butan-1-ol / 20 h / Heating 4: 88.6 percent / H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h 5: 35 percent / sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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Specification

The 4-(4-Chlorophenyl)-3-methyl-4-oxobutanoic acid, with the CAS registry number 52240-25-2, is also known as 3-(p-Chlorobenzoyl)butyric acid. This chemical's molecular formula is C₁₁H₁₁ClO₃ and molecular weight is 226.66. What's more, its systematic name is 4-(4-Chlorophenyl)-3-methyl-4-oxobutanoic acid.

Physical properties of 4-(4-Chlorophenyl)-3-methyl-4-oxobutanoic acid are: (1)ACD/LogP: 2.319; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): -0.56; (5)ACD/BCF (pH 5.5): 2.86; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 36.54; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.37 Å²; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 56.598 cm³; (15)Molar Volume: 177.437 cm³; (16)Polarizability: 22.437×10^-24cm³; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.277 g/cm³; (19)Flash Point: 200.325 °C; (20)Enthalpy of Vaporization: 69.545 kJ/mol; (21)Boiling Point: 407.626 °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=C(c1ccc(Cl)cc1)C(CC(=O)O)C
(2)Std. InChI: InChI=1S/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
(3)Std. InChIKey: SSAOBKRLGFAMTI-UHFFFAOYSA-N