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CAS No.: | 122265-84-3 |
---|---|
Name: | 1-Heptyloxy-2,3-difluorobenzene |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C13H18F2O |
Molecular Weight: | 228.282 |
Synonyms: | 1-Heptyloxy-2,3-difluorobenzene; |
Density: | 1.033 g/cm3 |
Boiling Point: | 268.416 °C at 760 mmHg |
Flash Point: | 123.429 °C |
PSA: | 9.23000 |
LogP: | 4.31400 |
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 |
ortho-difluorobenzene
2,3-difluoro-4-(heptyloxy)benzene
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 |
(2,3-difluorophenyl)boronic acid
2,3-difluoro-4-(heptyloxy)benzene
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 |
2,3-difluoro-4-(heptyloxy)benzene
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 |
1-Bromoheptane
2,3-difluoro-4-(heptyloxy)benzene
Conditions | Yield |
---|---|
With potassium carbonate | 48.5 g (89%) |
acetyl chloride
2,3-difluoro-4-(heptyloxy)benzene
2,3-difluoro-4-(heptyloxy)-acetophenone
Conditions | Yield |
---|---|
With iron(III) chloride In dichloromethane Ambient temperature; | 47% |
With iron(III) chloride In dichloromethane |
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; |
N,N-dimethyl-formamide
2,3-difluoro-4-(heptyloxy)benzene
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℃; |
2,3-difluoro-4-(heptyloxy)benzene
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 |
2,3-difluoro-4-(heptyloxy)benzene
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 |
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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;