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| CAS No.: | 50528-73-9 |
|---|---|
| Name: | 4-BENZYLOXYPHENYL ISOCYANATE |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C14H11NO2 |
| Molecular Weight: | 225.247 |
| Synonyms: | 1-Benzyloxy-4-isocyanato-benzene;1-Isocyanato-4-[(phenylmethyl)oxy]benzene;1-Isocyanato-4-benzyloxybenzene;1-[(4-Isocyanatophenoxy)methyl]benzene;4-(Benzyloxy)phenyl isocyanate;NSC82829;p-(Benzyloxy)phenyl isocyanate;1-isocyanato-4-phenylmethoxybenzene; |
| Density: | 1.07 g/cm3 |
| Melting Point: | 60-62 °C(lit.) |
| Boiling Point: | 350.5 °C at 760 mmHg |
| Flash Point: | 158.5 °C |
| Appearance: | light yellow to slightly brown crystalline mass |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 2206 |
| PSA: | 38.66000 |
| LogP: | 3.23290 |
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- Total:16 Page 1 of 1 1
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Specification
The Benzene,1-isocyanato-4-(phenylmethoxy)-, with the CAS registry number 50528-73-9, has the systematic name of 1-(benzyloxy)-4-isocyanatobenzene. It is a kind of light yellow to slightly brown crystalline mass, and belongs to the following product categories: Isocyanates; Nitrogen Compounds; Organic Building Blocks. And the molecular formula of the chemical is C14H11NO2.
The characteristics of Benzene,1-isocyanato-4-(phenylmethoxy)- are as followings: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 38.66 Å2; (7)Index of Refraction: 1.555; (8)Molar Refractivity: 67.26 cm3; (9)Molar Volume: 209.4 cm3; (10)Polarizability: 26.66×10-24cm3; (11)Surface Tension: 40.9 dyne/cm; (12)Density: 1.07 g/cm3; (13)Flash Point: 158.5 °C; (14)Enthalpy of Vaporization: 59.51 kJ/mol; (15)Boiling Point: 350.5 °C at 760 mmHg; (16)Vapour Pressure: 4.37E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also Harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C=N\c2ccc(OCc1ccccc1)cc2
(2)InChI: InChI=1/C14H11NO2/c16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-9H,10H2
(3)InChIKey: HFIHSWMJFCMLJE-UHFFFAOYAM