- 2H-1-Benzopyran-2-carboxylicacid, 3,4-dihydro-
- 2H-1-Benzopyran-2-carboxylicacid, 6-fluoro-3,4-dihydro-, methyl ester
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Cas Database |
| Name |
2H-1-Benzopyran-2-carboxylicacid, 6-fluoro-3,4-dihydro-, methyl ester |
EINECS | N/A |
| CAS No. | 874649-82-8 | Density | 1.242 g/cm3 |
| PSA | 35.53000 | LogP | 1.69230 |
| Solubility | N/A | Melting Point |
48 °C |
| Formula | C11H11FO3 | Boiling Point | 286.8 °C at 760 mmHg |
| Molecular Weight | 210.205 | Flash Point | 123.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
methyl 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate;rac-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic Acid Methyl Ester;methyl 6-fluorochroman-2-carboxylate;Methyl 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate;TRC-CANADA;Methyl 6-fluorochromane-2-carboxylate |
Article Data | 7 |
2H-1-Benzopyran-2-carboxylicacid, 6-fluoro-3,4-dihydro-, methyl ester Synthetic route
- 99199-59-4
6-fluoro-4-oxo-4H-1-benzopyran-2-carboxylic acid
- 75-75-2
methanesulfonic acid
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| With hydrogen; 5%-palladium/activated carbon In tetrahydrofuran at 45 - 55℃; under 3000.3 Torr; | 100% |
- 99199-60-7
6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
- 67-56-1
methanol
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| With sulfuric acid at 25 - 30℃; | 98% |
| With sulfuric acid at 30℃; Reflux; | 97% |
| Stage #1: 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid; methanol With sulfuric acid at 20 - 60℃; for 3.5h; Stage #2: With water; sodium hydrogencarbonate In methanol | 87.9% |
| With sulfuric acid at 65 - 70℃; for 8h; Fischer–Speier Esterification; | 85% |
- 394-32-1
1-(5-fluoro-2-hydroxyphenyl)ethan-1-one
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium methylate; methanol / tetrahydrofuran / 5 - 25 °C 1.2: 5 - 15 °C 1.3: Reflux 2.1: hydrogen / 5%-palladium/activated carbon / tetrahydrofuran / 45 - 55 °C / 3000.3 Torr View Scheme | |
| Multi-step reaction with 4 steps 1: sodium methylate / methanol / 65 - 70 °C 2: hydrogenchloride / water / 85 - 90 °C 3: hydrogen; palladium on activated charcoal; acetic acid / 75 - 80 °C / Inert atmosphere; Autoclave 4: sulfuric acid / 8 h / 65 - 70 °C View Scheme |
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: aluminum (III) chloride / dichloromethane / 0 - 20 °C 2: triphenylphosphine; diethylazodicarboxylate / tetrahydrofuran / 1 h / 0 °C 3: 5%-palladium/activated carbon; hydrogenchloride; hydrogen / methanol / 5 h / 20 °C / 760.05 Torr View Scheme |
- 134102-10-6
methyl 6-fluoro-4-oxo-3,4-dihydro-2H-chroman-2-carboxylate
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| With hydrogenchloride; 5%-palladium/activated carbon; hydrogen In methanol at 20℃; under 760.051 Torr; for 5h; |
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: triphenylphosphine; diethylazodicarboxylate / tetrahydrofuran / 1 h / 0 °C 2: 5%-palladium/activated carbon; hydrogenchloride; hydrogen / methanol / 5 h / 20 °C / 760.05 Torr View Scheme |
- 371-41-5
4-Fluorophenol
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 45 - 50 °C 2: aluminum (III) chloride; hydrogenchloride / water / 140 - 145 °C 3: sodium methylate / methanol / 65 - 70 °C 4: hydrogenchloride / water / 85 - 90 °C 5: hydrogen; palladium on activated charcoal; acetic acid / 75 - 80 °C / Inert atmosphere; Autoclave 6: sulfuric acid / 8 h / 65 - 70 °C View Scheme |
- 405-51-6
4-fluorophenyl acetate
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: aluminum (III) chloride; hydrogenchloride / water / 140 - 145 °C 2: sodium methylate / methanol / 65 - 70 °C 3: hydrogenchloride / water / 85 - 90 °C 4: hydrogen; palladium on activated charcoal; acetic acid / 75 - 80 °C / Inert atmosphere; Autoclave 5: sulfuric acid / 8 h / 65 - 70 °C View Scheme |
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydrogenchloride / water / 85 - 90 °C 2: hydrogen; palladium on activated charcoal; acetic acid / 75 - 80 °C / Inert atmosphere; Autoclave 3: sulfuric acid / 8 h / 65 - 70 °C View Scheme |
- 99199-59-4
6-fluoro-4-oxo-4H-1-benzopyran-2-carboxylic acid
- 874649-82-8
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogen; palladium on activated charcoal; acetic acid / 75 - 80 °C / Inert atmosphere; Autoclave 2: sulfuric acid / 8 h / 65 - 70 °C View Scheme |
2H-1-Benzopyran-2-carboxylicacid, 6-fluoro-3,4-dihydro-, methyl ester Specification
This chemical is called 2H-1-benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, methyl ester, and its systematic name is Methyl 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate. With the molecular formula of C11H11FO3, its molecular weight is 210.20. The CAS registry number of this chemical is 874649-82-8.
Other characteristics of the 2H-1-benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, methyl ester can be summarised as followings: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 35.54; (6)ACD/BCF (pH 7.4): 35.54; (7)ACD/KOC (pH 5.5): 448.36; (8)ACD/KOC (pH 7.4): 448.36; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 50.97 cm3; (15)Molar Volume: 169.1 cm3; (16)Polarizability: 20.2×10-24cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.242 g/cm3; (19)Flash Point: 123.3 °C; (20)Enthalpy of Vaporization: 52.59 kJ/mol; (21)Boiling Point: 286.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00258 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: COC(=O)C1CCc2cc(F)ccc2O1
2.InChI: InChI=1/C11H11FO3/c1-14-11(13)10-4-2-7-6-8(12)3-5-9(7)15-10/h3,5-6,10H,2,4H2,1H3
3.InChIKey: QAYAXMIKHJVIJM-UHFFFAOYAK
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