4-(4-Chlorophenyl)-3-methyl-4-oxobutanoic acid supplier

Name
4-CHLORO-BETA-METHYL-Y-OXO-BENZENEBUTANOIC ACID
EINECS 610-810-1
CAS No. 52240-25-2
Article Data9
CAS DataBase
Density 1.277 g/cm³
Solubility
Melting Point 82-83 °C
Formula C₁₁H₁₁ClO₃
Boiling Point 407.626 °C at 760 mmHg
Molecular Weight 226.66
Flash Point 200.325 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(p-Chlorobenzoyl)butanoic acid;Butyric acid, 3-p-chlorobenzoyl- (6CI);3-(p-Chlorobenzoyl)butyric acid;
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

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

: 136609-85-3, 136609-86-4, 74150-02-0
6-(3,4-diaminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 4 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 View Scheme
Multi-step reaction with 4 steps 1: nitric acid / water 2: hydrazine hydrate; acetic acid / water 3: butan-1-ol; water 4: hydrogenchloride; hydrogen / palladium on carbon / water; methanol View Scheme
Multi-step reaction with 4 steps 1: nitric acid / -15 - -10 °C / Inert atmosphere 2: hydrazine hydrate; acetic acid / 30 - 100 °C / Inert atmosphere 3: L-proline; sodium carbonate; sodium azide; sodium L-ascorbate; copper(ll) sulfate pentahydrate / dimethyl sulfoxide; water / 24 h / 70 °C / Inert atmosphere 4: sodium hydrogensulfide / water; methanol / 6 h / 65 °C / Inert atmosphere View Scheme
Multi-step reaction with 4 steps 1: nitric acid / -15 - -10 °C / Inert atmosphere 2: acetic acid; hydrazine hydrate / 4.5 h / 30 - 100 °C / Inert atmosphere 3: sodium carbonate; sodium azide; sodium L-ascorbate; L-proline; copper(ll) sulfate pentahydrate / dimethyl sulfoxide; water / 24 h / 70 °C / Inert atmosphere 4: sodium hydrogensulfide / water; methanol / 6 h / 65 °C / Inert atmosphere View Scheme

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

: (+)-6-(3,4-diaminophenyl)-5-methyl-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 3: hydrazine hydrate / acetic acid / 2.5 h / 100 °C 4: butan-1-ol / 20 h / Heating 5: H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h View Scheme

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

: (-)-6-(3,4-diaminophenyl)-5-methyl-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 3: hydrazine hydrate / acetic acid / 2.5 h / 100 °C 4: butan-1-ol / 20 h / Heating 5: H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h View Scheme

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

: 151911-11-4
(+)-4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutyric acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C View Scheme

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

: 136609-87-5
(-)-4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutyric acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C View Scheme

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

: 117397-88-3, 136609-88-6, 151870-45-0
6-(4-chloro-3-nitrophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 2: 98 percent / hydrazine hydrate / acetic acid / 2.5 h / 100 °C View Scheme
Multi-step reaction with 2 steps 1: nitric acid / water 2: hydrazine hydrate; acetic acid / water View Scheme
Multi-step reaction with 2 steps 1: nitric acid / -15 - -10 °C / Inert atmosphere 2: hydrazine hydrate; acetic acid / 30 - 100 °C / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: nitric acid / -15 - -10 °C / Inert atmosphere 2: acetic acid; hydrazine hydrate / 4.5 h / 30 - 100 °C / Inert atmosphere View Scheme

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

: (+)-6-(4-chloro-3-nitrophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 3: hydrazine hydrate / acetic acid / 2.5 h / 100 °C View Scheme

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

: (-)-6-(4-chloro-3-nitrophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 3: hydrazine hydrate / acetic acid / 2.5 h / 100 °C View Scheme

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

: 5-methyl-6-<2-(3-thienyl)-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: sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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

: 5-methyl-6-<2-(2-furyl)-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: sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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

: 5-methyl-6-<2-(2-thienyl)-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: sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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

: 5-methyl-6-<2-(4-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: sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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

: 5-methyl-6-<2-(3-pyrazolyl)-5-benzimidazolyl>-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: 84 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-pyrazolyl)-5-benzimidazoyl>-2,3,4,5-tetrahydro-pyridazin-3-one

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 3: hydrazine hydrate / acetic acid / 2.5 h / 100 °C 4: butan-1-ol / 20 h / Heating 5: H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h 6: sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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

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

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 98 percent / nitric acid / 0.5 h / -15 - -10 °C 3: hydrazine hydrate / acetic acid / 2.5 h / 100 °C 4: butan-1-ol / 20 h / Heating 5: H2, 1N aq. HCL / 5percent Pd/C / methanol / 2 h 6: sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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

: 5-methyl-6<2-(4-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: sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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

: 5-methyl-6-<2-(2-<4-bromothienyl>)-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: 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-bromothienyl>)-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: sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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

: 5-methyl-6-<2-(3-<1,5-dimethyl>-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: sodium bisulfite / dimethylformamide / 2 h / Heating View Scheme

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

: 77469-62-6, 136609-89-7, 151870-46-1
5-methyl-6-[3'-nitro-4'-benzylamino-phenyl]-4,5-dihydro-3(2H)-pyridazinone

Conditions

Conditions	Yield
Multi-step reaction with 3 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 View Scheme
Multi-step reaction with 3 steps 1: nitric acid / water 2: hydrazine hydrate; acetic acid / water 3: butan-1-ol; water View Scheme
Multi-step reaction with 4 steps 1.1: nitric acid / -15 - -10 °C / Inert atmosphere 2.1: hydrazine hydrate; acetic acid / 30 - 100 °C / Inert atmosphere 3.1: L-proline; sodium carbonate; sodium azide; sodium L-ascorbate; copper(ll) sulfate pentahydrate / dimethyl sulfoxide; water / 24 h / 70 °C / Inert atmosphere 4.1: acetic acid / 0.25 h / Inert atmosphere 4.2: 15.5 h / 10 - 20 °C View Scheme
Multi-step reaction with 4 steps 1.1: nitric acid / -15 - -10 °C / Inert atmosphere 2.1: acetic acid; hydrazine hydrate / 4.5 h / 30 - 100 °C / Inert atmosphere 3.1: sodium carbonate; sodium azide; sodium L-ascorbate; L-proline; copper(ll) sulfate pentahydrate / dimethyl sulfoxide; water / 24 h / 70 °C / Inert atmosphere 4.1: acetic acid / 0.25 h / Inert atmosphere 4.2: 20 h / 10 °C / Inert atmosphere View Scheme

4-(4-Chlorophenyl)-3-methyl-4-oxobutanoic acid 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

Product Name

4-CHLORO-BETA-METHYL-Y-OXO-BENZENEBUTANOIC ACID

Synthetic route

4-(4-Chlorophenyl)-3-methyl-4-oxobutanoic acid Specification

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