1-Heptyloxy-2,3-difluorobenzene supplier

Name
1-Heptyloxy-2,3-difluorobenzene
EINECS
CAS No. 122265-84-3
Article Data6
CAS DataBase
Density 1.033 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₈F₂O
Boiling Point 268.416 °C at 760 mmHg
Molecular Weight 228.282
Flash Point 123.429 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Heptyloxy-2,3-difluorobenzene;
PSA 9.23000
LogP 4.31400

Synthetic route

: 629-04-9
1-Bromoheptane

: 6418-38-8
2,3-difluorophenol

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

Conditions

Conditions	Yield
With potassium carbonate In butanone Heating / reflux;	97%
With potassium carbonate In ethyl acetate Heating;	90%
With potassium carbonate In acetone for 48h; Alkylation; Heating;
With potassium hydroxide In ethanol
With sodium hydroxide In dimethyl sulfoxide

: 367-11-3
ortho-difluorobenzene

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: 100 percent / 10 percent aq. HCl / 1 h / 20 °C 3.1: 100 percent / 10 percent aq. H2O2 / diethyl ether / 2.5 h / Heating 4.1: K2CO3 / acetone / 48 h / Heating View Scheme

: 121219-16-7
(2,3-difluorophenyl)boronic acid

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 100 percent / 10 percent aq. H2O2 / diethyl ether / 2.5 h / Heating 2: K2CO3 / acetone / 48 h / Heating View Scheme

: C12H17BF2O2

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 100 percent / 10 percent aq. HCl / 1 h / 20 °C 2: 100 percent / 10 percent aq. H2O2 / diethyl ether / 2.5 h / Heating 3: K2CO3 / acetone / 48 h / Heating View Scheme

: 629-04-9
1-Bromoheptane

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

Conditions

Conditions	Yield
With potassium carbonate	48.5 g (89%)

: 75-36-5
acetyl chloride

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 122265-89-8
2,3-difluoro-4-(heptyloxy)-acetophenone

Conditions

Conditions	Yield
With iron(III) chloride In dichloromethane Ambient temperature;	47%
With iron(III) chloride In dichloromethane

: 5419-55-6
Triisopropyl borate

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: C19H31BF2O3

Conditions

Conditions	Yield
Stage #1: 2,3-difluoro-4-(heptyloxy)benzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 2.5h; Metallation; Stage #2: Triisopropyl borate In tetrahydrofuran; hexane at -78 - 20℃; Substitution;

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 4-Heptoxy-2,3-difluorobenzaldehyde

Conditions

Conditions	Yield
Stage #1: 2,3-difluoro-4-(heptyloxy)benzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; hexane at -78 - 20℃;

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2,3-difluoro-4-heptyloxy-phenyl)-5-(4-pentyl-phenyl)-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: n-BuLi / hexane; tetrahydrofuran / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: p-toluenesulfonic acid / toluene / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2,3-difluoro-4-heptyloxy-phenyl)-5-(2-fluoro-4-pentyl-phenyl)-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: n-BuLi / hexane; tetrahydrofuran / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: p-toluenesulfonic acid / toluene / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2,3-difluoro-4-heptyloxy-phenyl)-5-(4-heptyl-phenyl)-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: n-BuLi / hexane; tetrahydrofuran / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: p-toluenesulfonic acid / toluene / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2,3-difluoro-4-heptyloxy-phenyl)-5-(4-nonyl-phenyl)-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: n-BuLi / hexane; tetrahydrofuran / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: p-toluenesulfonic acid / toluene / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2,3-difluoro-4-heptyloxy-phenyl)-5-(2,3-difluoro-4-pentyl-phenyl)-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: n-BuLi / hexane; tetrahydrofuran / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: p-toluenesulfonic acid / toluene / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 122265-95-6
2,3-difluoro-4-(heptyloxy)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: FeCl3 / CH2Cl2 2: Br2; aq. NaOH / dioxane View Scheme
Multi-step reaction with 2 steps 1: 47 percent / FeCl3 / CH2Cl2 / Ambient temperature 2: 54 percent / Br2 / aq. NaOH; dioxane / 1.) rt, 30 min; 2.) 50 deg C, 30 min View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: C48H48F4N2O6

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: FeCl3 / CH2Cl2 2: Br2; aq. NaOH / dioxane 3: DCC; DMAP / CH2Cl2 / 20 °C View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 147222-88-6
2,3-Difluoro-4-n-heptoxyphenylboronic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: 10 percent aq. HCl / 1 h / 20 °C View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2',3'-difluoro-4'-heptyloxy-biphenyl-4-yl)-5-pentyl-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: 10 percent aq. HCl / 1 h / 20 °C 3.1: tetrakis(triphenylphosphine)palladium(0); aq. Na2CO3 / 1,2-dimethoxy-ethane / 24 h / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2',3'-difluoro-4'-heptyloxy-biphenyl-4-yl)-5-hexyl-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: 10 percent aq. HCl / 1 h / 20 °C 3.1: tetrakis(triphenylphosphine)palladium(0); aq. Na2CO3 / 1,2-dimethoxy-ethane / 24 h / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2',3'-difluoro-4'-heptyloxy-biphenyl-4-yl)-5-heptyl-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: 10 percent aq. HCl / 1 h / 20 °C 3.1: tetrakis(triphenylphosphine)palladium(0); aq. Na2CO3 / 1,2-dimethoxy-ethane / 24 h / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2',3'-difluoro-4'-heptyloxy-biphenyl-4-yl)-5-octyl-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: 10 percent aq. HCl / 1 h / 20 °C 3.1: tetrakis(triphenylphosphine)palladium(0); aq. Na2CO3 / 1,2-dimethoxy-ethane / 24 h / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2-(2',3'-difluoro-4'-heptyloxy-biphenyl-4-yl)-5-nonyl-[1,3]dioxane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C 1.2: hexane; tetrahydrofuran / -78 - 20 °C 2.1: 10 percent aq. HCl / 1 h / 20 °C 3.1: tetrakis(triphenylphosphine)palladium(0); aq. Na2CO3 / 1,2-dimethoxy-ethane / 24 h / Heating View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2,3-Difluoro-4-heptyloxy-benzoic acid 4-[2-(4-propyl-cyclohexyl)-ethyl]-phenyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 47 percent / FeCl3 / CH2Cl2 / Ambient temperature 2: 54 percent / Br2 / aq. NaOH; dioxane / 1.) rt, 30 min; 2.) 50 deg C, 30 min 3: dicyclohexyl carbodiimide / 4-dimethylaminopyridine / CH2Cl2 / Ambient temperature View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2,3-Difluoro-4-heptyloxy-benzoic acid 4-[2-(4-pentyl-cyclohexyl)-ethyl]-phenyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 47 percent / FeCl3 / CH2Cl2 / Ambient temperature 2: 54 percent / Br2 / aq. NaOH; dioxane / 1.) rt, 30 min; 2.) 50 deg C, 30 min 3: dicyclohexyl carbodiimide / 4-dimethylaminopyridine / CH2Cl2 / Ambient temperature View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2,3-Difluoro-4-heptyloxy-benzoic acid 4-{2-[((E)-4-pent-1-enyl)-cyclohexyl]-ethyl}-phenyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 47 percent / FeCl3 / CH2Cl2 / Ambient temperature 2: 54 percent / Br2 / aq. NaOH; dioxane / 1.) rt, 30 min; 2.) 50 deg C, 30 min 3: dicyclohexyl carbodiimide / 4-dimethylaminopyridine / CH2Cl2 / Ambient temperature View Scheme

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2,3-Difluoro-4-heptyloxy-benzoic acid 4-[2-(4-heptyl-cyclohexyl)-ethyl]-phenyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 47 percent / FeCl3 / CH2Cl2 / Ambient temperature 2: 54 percent / Br2 / aq. NaOH; dioxane / 1.) rt, 30 min; 2.) 50 deg C, 30 min 3: dicyclohexyl carbodiimide / 4-dimethylaminopyridine / CH2Cl2 / Ambient temperature View Scheme

: 121-43-7
Trimethyl borate

: 122265-84-3
2,3-difluoro-4-(heptyloxy)benzene

: 2,3-difluoro-4-n-heptyloxyphenyl boric acid

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane

1-Heptyloxy-2,3-difluorobenzene Specification

The 1-Heptyloxy-2,3-difluorobenzene, with the CAS registry number 122265-84-3, is also known as Benzene, 1,2-difluoro-3-(heptyloxy)-. This chemical's molecular formula is C₁₃H₁₈F₂O and molecular weight is 228.28. What's more, its systematic name is 1,2-Difluoro-3-(heptyloxy)benzene.

Physical properties of 1-Heptyloxy-2,3-difluorobenzene are: (1)ACD/LogP: 5.335; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.34; (4)ACD/LogD (pH 7.4): 5.34; (5)ACD/BCF (pH 5.5): 6679.41; (6)ACD/BCF (pH 7.4): 6679.41; (7)ACD/KOC (pH 5.5): 19025.62; (8)ACD/KOC (pH 7.4): 19025.62; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 60.716 cm³; (15)Molar Volume: 220.896 cm³; (16)Polarizability: 24.07×10^-24cm³; (17)Surface Tension: 29.98 dyne/cm; (18)Density: 1.033 g/cm³; (19)Flash Point: 123.429 °C; (20)Enthalpy of Vaporization: 48.609 kJ/mol; (21)Boiling Point: 268.416 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cccc(OCCCCCCC)c1F;
(2)Std. InChI: InChI=1S/C13H18F2O/c1-2-3-4-5-6-10-16-12-9-7-8-11(14)13(12)15/h7-9H,2-6,10H2,1H3;
(3)Std. InChIKey: DTLNCGIPFFKTFC-UHFFFAOYSA-N;

Product Name

1-Heptyloxy-2,3-difluorobenzene

Synthetic route

1-Heptyloxy-2,3-difluorobenzene Specification

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