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| CAS No.: | 56651-60-6 |
|---|---|
| Name: | 4-Methoxybenzyl isocyanate |
| Article Data: | 27 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H9NO2 |
| Molecular Weight: | 163.176 |
| Synonyms: | 4-METHOXYBENZYL ISOCYANATE;4-METHOXYBENZYL ISOCYANATE 98%;4-Methoxybenzyl isocyanate ,98%;1-(isocyanatomethyl)-4-methoxybenzene;4-Methoxybenzyl isocyanate,99%;4-methoxybenyl isocyanate;1-(Isocyanatomethyl)-4-methoxybenzene, 4-(Isocyanatomethyl)phenyl methyl ether, 4-(Isocyanatomethyl)anisole |
| Density: | 1.04 g/cm3 |
| Boiling Point: | 249.9 °C at 760 mmHg |
| Flash Point: | 112.6 °C |
| Appearance: | clear colourless to yellow liquid |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 20/21/22-36/37/38-42 |
| Safety: | 26-36/37/39 |
| PSA: | 38.66000 |
| LogP: | 1.53100 |
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- 32315-10-9
bis(trichloromethyl) carbonate
- 2393-23-9
4-methoxy-benzylamine
- 56651-60-6
4-methoxybenzyl isocyanate
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane | 100% |
| With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -80℃; | |
| With sodium hydrogencarbonate In dichloromethane; water at 0℃; for 2.5h; |
- 18494-82-1
2-(4-methoxy-benzyloxy)-tetrahydro-pyran
- 39139-87-2
tetrabutylammonium isocyanate
- 56651-60-6
4-methoxybenzyl isocyanate
| Conditions | Yield |
|---|---|
| With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile for 5h; Reflux; | 98% |
- 39139-87-2
tetrabutylammonium isocyanate
- 105-13-5
4-Methoxybenzyl alcohol
- 56651-60-6
4-methoxybenzyl isocyanate
| Conditions | Yield |
|---|---|
| With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 20℃; | 97% |
| Conditions | Yield |
|---|---|
| In diethyl ether for 18h; Heating; | 74% |
- 75-44-5
phosgene
- 54965-03-6
N-(4-methoxybenzyl)-1,1,1-trimethylsilanamine
B
- 56651-60-6
4-methoxybenzyl isocyanate
| Conditions | Yield |
|---|---|
| In toluene at 0℃; Title compound not separated from byproducts.; | A 7% B 58.4% |
| Conditions | Yield |
|---|---|
| With toluene at 120℃; | |
| With sodium hydrogencarbonate In dichloromethane; toluene at 0℃; for 3h; |
| Conditions | Yield |
|---|---|
| In chlorobenzene at 115℃; |
- 87721-45-7
(4-Methoxy-phenyl)-acetyl azide
- 56651-60-6
4-methoxybenzyl isocyanate
| Conditions | Yield |
|---|---|
| In chloroform for 0.5h; Heating; | |
| Heating; Neat (no solvent); |
- 917-61-3
sodium isocyanate
- 46122-80-9
(4-methoxybenzyl)dimethylsulfonium
A
- 105-13-5
4-Methoxybenzyl alcohol
C
- 56651-60-6
4-methoxybenzyl isocyanate
| Conditions | Yield |
|---|---|
| With sodium chloride In water-d2 at 80℃; Rate constant; Mechanism; Product distribution; other reagents; |
- 104-01-8
4-Methoxyphenylacetic acid
- 56651-60-6
4-methoxybenzyl isocyanate
| Conditions | Yield |
|---|---|
| With diphenyl phosphoryl azide; triethylamine | |
| Multi-step reaction with 2 steps 1: thionyl chloride 2: sodium azide / toluene / 1 h / Heating View Scheme | |
| Multi-step reaction with 3 steps 1: oxalyl chloride, dimethylformamide / CH2Cl2 / 0.42 h 2: NaN3 / acetone; H2O / 0.5 h / 0 - 5 °C 3: CHCl3 / 0.5 h / Heating View Scheme |
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Specification
This chemical is called 4-Methoxybenzyl isocyanate, and its systematic name is 1-(isocyanatomethyl)-4-methoxybenzene. With the molecular formula of C9H9NO2, its molecular weight is 163.17. The CAS registry number of this chemical is 56651-60-6, and its product categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. Additionally, this chemical is clear colourless to yellow liquid. However, it should be stored sealed in the cool and dry place.
Other characteristics of the 4-Methoxybenzyl isocyanate can be summarised as followings: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)ACD/BCF (pH 5.5): 48.59; (6)ACD/BCF (pH 7.4): 48.59; (7)ACD/KOC (pH 5.5): 560.89; (8)ACD/KOC (pH 7.4): 560.89; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.66 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 46.58 cm3; (15)Molar Volume: 156.4 cm3; (16)Polarizability: 18.46×10-24cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.04 g/cm3; (19)Flash Point: 112.6 °C; (20)Enthalpy of Vaporization: 48.71 kJ/mol; (21)Boiling Point: 249.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0223 mmHg at 25°C.
Production method of this chemical: The 4-Methoxybenzyl isocyanate could be obtained by the reactants of 1-chloromethyl-4-methoxy-benzene and cyanic acid; silver salt. This reaction needs the solvent of diethyl ether. The yield is 74%. In addition, this reaction should be taken for 18 hours. The other condition is heating.
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Uses of this chemical: The 4-Methoxybenzyl isocyanate could react with quinolin-8-ol, and obtain the (4-methoxy-benzyl)-carbamic acid quinolin-8-yl ester. This reaction needs the reagent of Et3N, and the solvent of diethyl ether. The yield is 58 %. In addition, this reaction should be taken for 2 days at the ambient temperature.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contacting with skin and if swallowed. It's irritating to eyes, respiratory system and skin. Wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C=N\Cc1ccc(OC)cc1
2.InChI: InChI=1/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
3.InChIKey: QRBHVARIMDDOOV-UHFFFAOYAV