2-(5-Chloro-2-phenoxyphenyl)acetic acid supplier

Name
5-Chloro-2-phenoxyphenylacetic acid
EINECS
CAS No. 70958-20-2
Article Data4
CAS DataBase
Density 1.317 g/cm³
Solubility
Melting Point 123-125°C
Formula C₁₄H₁₁ClO₃
Boiling Point 395.1 °C at 760 mmHg
Molecular Weight 262.693
Flash Point 192.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 2-(5-chloro-2-phenoxyphenyl)acetic acid
PSA 46.53000
LogP 3.75940

Synthetic route

: 70958-18-8
5-chloro-2-phenoxyacetophenone

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

Conditions

Conditions	Yield
Stage #1: 5-chloro-2-phenoxyacetophenone With morpholine; sulfur at 110℃; for 12h; Stage #2: With hydrogenchloride; acetic acid In water for 8h; Reflux;	67.1%
With morpholine; hydrogenchloride; sulfur; acetic acid 1.) reflux, 12 h, 2.) reflux, 8 h; Yield given. Multistep reaction;
Multi-step reaction with 2 steps 1: sulfur / 24 h / Heating 2: KOH / methanol / 72 h / Heating View Scheme

: 70958-19-9
4-[2-(5-chloro-2-phenoxyphenyl)-1-thioxoethyl]morpholine

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

Conditions

Conditions	Yield
With potassium hydroxide In methanol for 72h; Heating;

: 2476-37-1
2,5-dichloroacetophenone

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 63 percent / K2CO3, Cu / 10 h / Heating 2: 1.) morpholine, sulfur, 2.) glacial acetic acid, conc. aq. HCl / 1.) reflux, 12 h, 2.) reflux, 8 h View Scheme
Multi-step reaction with 3 steps 1: phenol, copper / 24 h / 120 - 125 °C 2: sulfur / 24 h / Heating 3: KOH / methanol / 72 h / Heating View Scheme
Multi-step reaction with 2 steps 1.1: potassium carbonate / copper / 10 h / 130 °C 2.1: morpholine; sulfur / 12 h / 110 °C 2.2: 8 h / Reflux View Scheme

: 108-95-2
phenol

(+-)-1-<1-chloro-cyclohexyl>-cyclohexanone-(2): (+-)-1-<1-chloro-cyclohexyl>-cyclohexanone-(2)

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 63 percent / K2CO3, Cu / 10 h / Heating 2: 1.) morpholine, sulfur, 2.) glacial acetic acid, conc. aq. HCl / 1.) reflux, 12 h, 2.) reflux, 8 h View Scheme

: 139-02-6
sodium phenoxide

2-methoxy-m-phenylene disodium: 2-methoxy-m-phenylene disodium

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: phenol, copper / 24 h / 120 - 125 °C 2: sulfur / 24 h / Heating 3: KOH / methanol / 72 h / Heating View Scheme

: 108-95-2
phenol

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: potassium carbonate / copper / 10 h / 130 °C 2.1: morpholine; sulfur / 12 h / 110 °C 2.2: 8 h / Reflux View Scheme

: 67-56-1
methanol

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 1141493-78-8
(5-chloro-2-phenoxy-phenyl)-acetic acid methyl ester

Conditions

Conditions	Yield
With sulfuric acid at 50℃; for 2h;	98%

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 55595-54-5
2-chloro-10,11-dihydrodibenzoxepin-10-one

Conditions

Conditions	Yield
With PPA at 100 - 105℃;	61%
With sodium hydroxide; PPA

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: (5-Chloro-2-phenoxy-phenyl)-acetyl chloride

Conditions

Conditions	Yield
With thionyl chloride In toluene Heating;
With thionyl chloride In toluene

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 57389-06-7
1-[2-chloro-dibenz[b,f]oxepin-10-yl]-4-methyl-piperazine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 61 percent / polyphosphoric acid / 100 - 105 °C 2: 60 percent / TiCl4 / benzene / 4 h / Heating View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 912356-02-6
8-chloro-dibenz[b,f]oxepin-10-carboxylic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sulfuric acid / 2 h / 50 °C 2: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C 3: pyrophosphoric acid / water / 2 h / 0 - 60 °C View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 912356-01-5
(E and Z)-2-(5-chloro-2-phenoxy-phenyl)-3-hydroxy-acrylic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sulfuric acid / 2 h / 50 °C 2: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 85650-56-2
trans-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenz<2,3:6,7>oxepino<4,5-c>pyrrolidine maleate

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1.1: sulfuric acid / 2 h / 50 °C 2.1: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C 3.1: pyrophosphoric acid / water / 2 h / 0 - 60 °C 4.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 - 35 °C 5.1: hydrogen / Ni-Raney / tetrahydrofuran / 48 h / 20 °C / 2585.81 - 3102.97 Torr 6.1: ethyl acetate / 96 h / 25 °C 7.1: boron trifluoride diethyl etherate; triethylsilane / 24 h / 105 °C 8.1: sodium hydroxide / dichloromethane; water / pH > 10 8.2: 2 h / 60 °C View Scheme

Yield

Multi-step reaction with 8 steps
1.1: sulfuric acid / 2 h / 50 °C
2.1: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C
3.1: pyrophosphoric acid / water / 2 h / 0 - 60 °C
4.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 - 35 °C
5.1: hydrogen / Ni-Raney / tetrahydrofuran / 48 h / 20 °C / 2585.81 - 3102.97 Torr
6.1: ethyl acetate / 96 h / 25 °C
7.1: boron trifluoride diethyl etherate; triethylsilane / 24 h / 105 °C
8.1: sodium hydroxide / dichloromethane; water / pH > 10
8.2: 2 h / 60 °C
View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: trans-8-chloro-11-nitromethyl-10,11-dihydro-dibenzo[b,f]oxepine-10-carboxylic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: sulfuric acid / 2 h / 50 °C 2: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C 3: pyrophosphoric acid / water / 2 h / 0 - 60 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 - 35 °C View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 11-aminomethyl-8-chloro-10,11-dihydro-dibenzo[b,f]oxepine-10-carboxylic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: sulfuric acid / 2 h / 50 °C 2: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C 3: pyrophosphoric acid / water / 2 h / 0 - 60 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 - 35 °C 5: hydrogen / Ni-Raney / tetrahydrofuran / 48 h / 20 °C / 2585.81 - 3102.97 Torr View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: trans-11-chloro-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: sulfuric acid / 2 h / 50 °C 2: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C 3: pyrophosphoric acid / water / 2 h / 0 - 60 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 - 35 °C 5: hydrogen / Ni-Raney / tetrahydrofuran / 48 h / 20 °C / 2585.81 - 3102.97 Torr 6: ethyl acetate / 96 h / 25 °C View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: trans-5-chloro-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: sulfuric acid / 2 h / 50 °C 2: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C 3: pyrophosphoric acid / water / 2 h / 0 - 60 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 - 35 °C 5: hydrogen / Ni-Raney / tetrahydrofuran / 48 h / 20 °C / 2585.81 - 3102.97 Torr 6: ethyl acetate / 96 h / 25 °C 7: boron trifluoride diethyl etherate; triethylsilane / 24 h / 105 °C View Scheme

Yield

Multi-step reaction with 7 steps
1: sulfuric acid / 2 h / 50 °C
2: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C
3: pyrophosphoric acid / water / 2 h / 0 - 60 °C
4: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 - 35 °C
5: hydrogen / Ni-Raney / tetrahydrofuran / 48 h / 20 °C / 2585.81 - 3102.97 Torr
6: ethyl acetate / 96 h / 25 °C
7: boron trifluoride diethyl etherate; triethylsilane / 24 h / 105 °C
View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 128915-56-0, 136085-14-8, 136085-16-0, 136085-18-2
trans-5-chloro-2,3,3a,12b-tetrahydro-1H-dibenz<2,3:6,7>oxepino<4,5-c>pyrrole

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1.1: sulfuric acid / 2 h / 50 °C 2.1: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C 3.1: pyrophosphoric acid / water / 2 h / 0 - 60 °C 4.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 - 35 °C 5.1: hydrogen / Ni-Raney / tetrahydrofuran / 48 h / 20 °C / 2585.81 - 3102.97 Torr 6.1: ethyl acetate / 96 h / 25 °C 7.1: lithium aluminium tetrahydride; aluminum (III) chloride / tetrahydrofuran / 0 - 20 °C 7.2: 0.33 h / 2 °C View Scheme

Yield

Multi-step reaction with 7 steps
1.1: sulfuric acid / 2 h / 50 °C
2.1: sodium t-butanolate / tert-butyl methyl ether / 2 h / 5 - 20 °C
3.1: pyrophosphoric acid / water / 2 h / 0 - 60 °C
4.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / 20 - 35 °C
5.1: hydrogen / Ni-Raney / tetrahydrofuran / 48 h / 20 °C / 2585.81 - 3102.97 Torr
6.1: ethyl acetate / 96 h / 25 °C
7.1: lithium aluminium tetrahydride; aluminum (III) chloride / tetrahydrofuran / 0 - 20 °C
7.2: 0.33 h / 2 °C
View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: C18H18ClNO4

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: thionyl chloride / toluene 2: triethylamine / N,N-dimethyl-formamide View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 1162120-35-5
3-(5-chloro-2-phenoxyphenyl)-1-methylpyrrolidine-2,4-dione

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: thionyl chloride / toluene 2: triethylamine / N,N-dimethyl-formamide 3: potassium tert-butylate / toluene View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: 1012884-46-6
11-chloro-2-methyl-2,3-dihydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: thionyl chloride / toluene 2: triethylamine / N,N-dimethyl-formamide 3: potassium tert-butylate / toluene 4: phosphoric acid; phosphorus pentoxide / toluene View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: trans-11-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: thionyl chloride / toluene 2: triethylamine / N,N-dimethyl-formamide 3: potassium tert-butylate / toluene 4: phosphoric acid; phosphorus pentoxide / toluene 5: magnesium / methanol; toluene; dichloromethane / 5 h / 40 °C / Inert atmosphere; Large scale View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: cis-11-chloro-2,3,3a,12btetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: thionyl chloride / toluene 2: triethylamine / N,N-dimethyl-formamide 3: potassium tert-butylate / toluene 4: phosphoric acid; phosphorus pentoxide / toluene 5: magnesium / methanol; toluene; dichloromethane / 5 h / 40 °C / Inert atmosphere; Large scale View Scheme

: 70958-20-2
5-chloro-2-phenoxyphenylacetic acid

: trans-8-chloro-10,11-dihydro-11-[(methylamino)methyl]-dibenz[b,f]oxepin-10-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: thionyl chloride / toluene 2: triethylamine / N,N-dimethyl-formamide 3: potassium tert-butylate / toluene 4: phosphoric acid; phosphorus pentoxide / toluene 5: magnesium / methanol; toluene; dichloromethane / 5 h / 40 °C / Inert atmosphere; Large scale 6: potassium hydroxide / ethanol / 5 h / 106 °C / Reflux View Scheme

2-(5-Chloro-2-phenoxyphenyl)acetic acid Specification

This chemical is called 5-Chloro-2-phenoxyphenylacetic acid, and it's also named as 2-(5-Chloro-2-phenoxyphenyl)acetic acid. With the molecular formula of C₁₄H₁₁ClO₃, its molecular weight is 262.69. The CAS registry number of this chemical is 70958-20-2.

Other characteristics of the 5-Chloro-2-phenoxyphenylacetic acid can be summarised as followings: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 19.37; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 102.22; (8)ACD/KOC (pH 7.4): 2.03; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.53 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 68.7 cm³; (15)Molar Volume: 199.4 cm³; (16)Polarizability: 27.23×10^-24cm³; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.317 g/cm³; (19)Flash Point: 192.7 °C; (20)Enthalpy of Vaporization: 68.05 kJ/mol; (21)Boiling Point: 395.1 °C at 760 mmHg; (22)Vapour Pressure: 5.96E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Clc2cc(CC(O)=O)c(Oc1ccccc1)cc2
2.InChI: InChI=1/C14H11ClO3/c15-11-6-7-13(10(8-11)9-14(16)17)18-12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)
3.InChIKey: PKMKNEIUKHPJAX-UHFFFAOYAT

Product Name

5-Chloro-2-phenoxyphenylacetic acid

Synthetic route

2-(5-Chloro-2-phenoxyphenyl)acetic acid Specification

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