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Cas Database |
| Name |
Anisole |
EINECS | 202-876-1 |
| CAS No. | 100-66-3 | Density | 0.953 g/cm3 |
| PSA | 9.23000 | LogP | 1.69520 |
| Solubility | Water: 1.6 g/L (20 °C) | Melting Point |
-37 °C |
| Formula | C7H8O | Boiling Point | 153.599 °C at 760 mmHg |
| Molecular Weight | 108.14 | Flash Point | 44.454 °C |
| Transport Information | UN 2222 3/PG 3 | Appearance | Clear straw colored liquid |
| Safety | 37/39-26-16-24/25 | Risk Codes | 10-38-20 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Phenylmthyl ether;Ether, methyl phenyl-;Benzene, methoxy-;Anizol;Methyl phenyl ether;Anisole , Natural;Methoxy benzene;Anisol;Phenoxymethane;Methoxybenzene;Phenyl methyl ether;Anisole [UN2222] [Flammable liquid];Phenol methyl ether;Benzene,methoxy-; |
Article Data | 1053 |
Anisole Synthetic route
| Conditions | Yield |
|---|---|
| With potassium hydroxide; acyclic polyethylene oxides In dichloromethane; water for 0.5h; | 100% |
| With aluminum oxide; potassium fluoride In N,N-dimethyl-formamide for 1h; Product distribution; Ambient temperature; other phenols and alcohols, other alkylating agents, other reagents and solvents, var. time; | 100% |
| With potassium hydroxide; Aliquat 336 at 20℃; for 5h; | 99% |
- 17743-22-5
5-(2-methoxy-phenoxy)-1-phenyl-1H-tetrazole
A
- 5097-82-5
1-phenyl-5-hydroxytetrazole
B
- 100-66-3
methoxybenzene
| Conditions | Yield |
|---|---|
| With hydrazine hydrate; palladium on activated charcoal In ethanol; water; benzene for 1.83333h; Ambient temperature; | A n/a B 100% |
| palladium on activated charcoal In ethanol; benzene Mechanism; Product distribution; various reagents, temperatures and reaction times; | |
| With sodium hypophosphite; palladium on activated charcoal In ethanol; benzene at 80℃; Relative steady-state rates, relative extrapolated intercepts; |
| Conditions | Yield |
|---|---|
| With hydrogen In methanol at 70℃; under 750.075 Torr; for 0.333333h; | 100% |
| With LiCrH4*2LiCl*2THF In tetrahydrofuran at 25℃; for 12h; | 98% |
| Stage #1: 1-bromo-4-methoxy-benzene With n-butyllithium In tetrahydrofuran; hexane at -58℃; for 0.000861111h; Stage #2: With methanol In tetrahydrofuran; hexane at -58℃; for 0.000436111h; | 92% |
| Conditions | Yield |
|---|---|
| With tetraphenyldisilane; cesium fluoride In acetonitrile at 100℃; for 0.0833333h; | 100% |
| With tetrakis(triphenylphosphine) palladium(0); formaldehyd; caesium carbonate In dimethyl sulfoxide at 80℃; for 12h; | 85% |
| With N,N,N,N,-tetramethylethylenediamine; C39H46IrN4 In acetonitrile at 45℃; for 48h; Sealed tube; Glovebox; Inert atmosphere; | 80% |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride; di-tert-butyl peroxide In tetrahydrofuran for 1.5h; Irradiation; | 100% |
| With potassium phosphate In N,N-dimethyl-formamide; cyclohexanol at 110℃; for 12h; | 96% |
| With formaldehyd; palladium diacetate; caesium carbonate In dimethyl sulfoxide at 80℃; for 12h; | 95% |
| Conditions | Yield |
|---|---|
| With pyridinium chlorochromate In dichloromethane at 25℃; for 1h; | 100% |
| In acetone at 0℃; for 1h; | 90% |
| With manganese(IV) oxide In methyl cyclohexane at 70℃; for 16h; | 43% |
| With tris(1,10-phenantholine)iron(III) perchlorate In acetonitrile at -30℃; Rate constant; other reagent; |
| Conditions | Yield |
|---|---|
| N,N,N',N'-tetrabutyl-N''-methylguanidine at 160℃; for 4.5h; | 100% |
| N,N,N',N'-tetrabutyl-N''-methylguanidine at 160℃; for 4.5h; Product distribution; other catalysts, other reaction conditions, other phenols; | 100% |
| With tetrabutylammomium bromide; potassium carbonate at 93℃; for 5h; | 99% |
| Conditions | Yield |
|---|---|
| acyclic polyethylene oxides In benzene at 25℃; | A 100% B n/a |
- 99506-45-3
4-methoxyphenyl(m-carboran-9-yl)iodonium tetrafluoroborate
- 7647-14-5
sodium chloride
A
- 17157-02-7
9-iodo-m-carborane
B
- 17819-85-1
9-chloro-m-carborane
C
- 696-62-8
para-iodoanisole
D
- 100-66-3
methoxybenzene
| Conditions | Yield |
|---|---|
| In chloroform; water mixt. of aryl(m-carboran-9-yl)iodonium tetrafluoroborate, NaCl, water and chloroform was vigorously stirred under reflux at 56°C, 2-2.5 h; internal standard (chlorobenzene) added and org. layer was analysed by GLC; | A 0% B 100% C 100% D 0% |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); formaldehyd; caesium carbonate In dimethyl sulfoxide at 80℃; for 12h; | 99% |
| With butyl magnesium bromide; zirconocene dichloride for 12h; Ambient temperature; | 98% |
| With lithium aluminium tetrahydride In 1,2-dimethoxyethane at 35℃; for 4h; ultrasonic acceleration of reduction; | 98% |
Anisole Specification
The Anisole with CAS registry number of 100-66-3 is also known as Methoxybenzene. The IUPAC name and product name are the same. It belongs to product categories of Benzene derivatives; Anisole; Other Reagents. Its EINECS registry number is 202-876-1. In addition, the formula is C7H8O and the molecular weight is 108.14. This chemical is a clear straw colored liquid and should be stored in a ventilated and dry place.
Physical properties about Anisole are: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2.17; (3)ACD/LogD (pH 7.4): 2.17; (4)ACD/BCF (pH 5.5): 26.263; (5)ACD/BCF (pH 7.4): 26.263; (6)ACD/KOC (pH 5.5): 361.066; (7)ACD/KOC (pH 7.4): 361.066; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.492; (11)Molar Refractivity: 32.931 cm3; (12)Molar Volume: 113.436 cm3; (13)Surface Tension: 29.313 dyne/cm; (14)Density: 0.953 g/cm3; (15)Flash Point: 44.454 °C; (16)Enthalpy of Vaporization: 38.97 kJ/mol; (17)Boiling Point: 153.599 °C at 760 mmHg; (18)Vapour Pressure: 4.242 mmHg at 25 °C.
Preparation of Anisole: it is prepared by reaction of sodium phenoxide, a methyl bromide and related methylating reagents. What's more, the reaction belongs to the Williamson ether synthesis.
C6H5O-Na++CH3Br→CH3OC6H5+NaBr
Uses of Anisole: it is used to produce 2-methoxy-aniline. The reaction occurs with reagent n-BuLi the yield is about 35%. Besides, it is a precursor to perfumes, insect pheromones, and pharmaceuticals.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to skin, harmful by inhalation and flammable. During using it, wear suitable gloves and eye/face protection. Avoid contact with skin and eyes. Besides, keep away from sources of ignition. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=CC=CC=C1
2. InChI: InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
3. InChIKey: RDOXTESZEPMUJZ-UHFFFAOYSA-N
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