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| CAS No.: | 5416-93-3 |
|---|---|
| Name: | 4-Methoxyphenyl isocyanate |
| Article Data: | 94 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C8H7NO2 |
| Molecular Weight: | 149.149 |
| Synonyms: | Isocyanicacid, p-methoxyphenyl ester (6CI,7CI,8CI);Anisole, p-isocyanato- (6CI);1-Isocyanato-4-methoxybenzene;4-Anisyl isocyanate;4-Isocyanatoanisole;4-Methoxyphenyl isocyanate;p-Anisyl isocyanate;p-Methoxyphenylisocyanate; |
| EINECS: | 226-513-1 |
| Density: | 1.063 g/cm3 |
| Melting Point: | 101 °C |
| Boiling Point: | 221.522 °C at 760 mmHg |
| Flash Point: | 98.333 °C |
| Appearance: | Colorless or slight yellow liquid |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 20/21/22-34-36/37/38 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 2206 6.1/PG 3 |
| PSA: | 38.66000 |
| LogP: | 1.66250 |
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- 5417-68-5Benzenamine,4-methyl-N-pentyl-
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Specification
The 4-Methoxyphenyl isocyanate, with the CAS registry number 5416-93-3, is also known as Benzene, 1-isocyanato-4-methoxy-. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. Its EINECS registry number is 226-513-1. This chemical's molecular formula is C8H7NO2 and molecular weight is 149.15. What's more, both its IUPAC name and systematic name are the same which is called 1-Isocyanato-4-methoxybenzene. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 4-Methoxyphenyl isocyanate are: (1)ACD/LogP: 2.808; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 80.17; (6)ACD/BCF (pH 7.4): 80.17; (7)ACD/KOC (pH 5.5): 802.60; (8)ACD/KOC (pH 7.4): 802.60; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.66 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 41.972 cm3; (15)Molar Volume: 140.316 cm3; (16)Polarizability: 16.639×10-24cm3; (17)Surface Tension: 36.759 dyne/cm; (18)Density: 1.063 g/cm3; (19)Flash Point: 98.333 °C; (20)Enthalpy of Vaporization: 45.797 kJ/mol; (21)Boiling Point: 221.522 °C at 760 mmHg; (22)Vapour Pressure: 0.107 mmHg at 25 °C.
Uses of 4-Methoxyphenyl isocyanate: it is used to produce other chemicals. For example, it can react with benzylamine to get N-benzyl-N'-(4-methoxy-phenyl)-urea. This reaction needs solvent diethyl ether at ambient temperature. The reaction time is 3 hours. The yield is 98 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health at low levels and it may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is toxic by inhalation, in contact with skin and if swallowed. The product is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell you should seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N/c1ccc(OC)cc1
(2) InChI: InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
(3) InChIKey: FMDGXCSMDZMDHZ-UHFFFAOYSA-N