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| CAS No.: | 18908-07-1 |
|---|---|
| Name: | 3-Methoxyphenyl isocyanate |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C8H7NO2 |
| Molecular Weight: | 149.149 |
| Synonyms: | Isocyanicacid, m-methoxyphenyl ester (6CI,8CI);1-Isocyanato-3-methoxybenzene;3-Anisylisocyanate;Benzene,1-isocyanato-3-methoxy-;m-Anisyl isocyanate;m-Methoxyphenylisocyanate; |
| EINECS: | 242-658-3 |
| Density: | 1.06 g/cm3 |
| Boiling Point: | 218.6 °C at 760 mmHg |
| Flash Point: | 96.1 °C |
| Appearance: | clear colorless to slightly pink liquid |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21/22-36/37/38-42 |
| Safety: | 23-36/37/39-45 |
| Transport Information: | UN 2206 |
| PSA: | 38.66000 |
| LogP: | 1.66250 |
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Specification
The 3-Methoxyphenyl isocyanate, with the CAS registry number 18908-07-1, is also known as 3-Anisylisocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 242-658-3. This chemical's molecular formula is C8H7NO2 and molecular weight is 149.15. What's more, its IUPAC name is 1-isocyanato-3-methoxybenzene. It is stable at common pressure and temperature, and it should be sealed and stored in containers with dry inert gas which are placed in cool, ventilated and dry places. What's more, it should be protected from oxides, water and alcohol.
Physical properties of 3-Iodo-7-azaindole are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/BCF (pH 5.5): 66.09; (5)ACD/KOC (pH 5.5): 698.97; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 38.66 Å2; (10)Index of Refraction: 1.51; (11)Molar Refractivity: 41.97 cm3; (12)Molar Volume: 140.3 cm3; (13)Polarizability: 16.63×10-24cm3; (14)Surface Tension: 36.7 dyne/cm; (15)Density: 1.06 g/cm3; (16)Flash Point: 96.1 °C; (17)Enthalpy of Vaporization: 45.5 kJ/mol; (18)Boiling Point: 218.6 °C at 760 mmHg; (19)Vapour Pressure: 0.125 mmHg at 25°C.
Uses of 3-Methoxyphenyl isocyanaten: it can be used to produce 2-[3-(3-methoxy-phenyl)-ureido]-propionic acid ethyl ester at the temperature of 0 °C. It will need reagent sodium hydrogen carbonate and solvent H2O with the reaction time of 1 hour. The yield is about 75%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. It may cause sensitisation by inhalations. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC=CC(=C1)N=C=O
(2)InChI: InChI=1S/C8H7NO2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
(3)InChIKey: NPOVTGVGOBJZPY-UHFFFAOYSA-N