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| CAS No.: | 23138-64-9 |
|---|---|
| Name: | 3-ACETYLPHENYL ISOCYANATE |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C9H7NO2 |
| Molecular Weight: | 161.16 |
| Synonyms: | Isocyanicacid, m-acetylphenyl ester (8CI);1-(3-Isocyanatophenyl)ethanone;3-Acetylphenyl isocyanate;NSC 223087;m-Acetylphenyl isocyanate; |
| Density: | 1.09 g/cm3 |
| Melting Point: | 33-34 °C |
| Boiling Point: | 271.1 °C at 760 mmHg |
| Flash Point: | 108.8 °C |
| Appearance: | clear yellow to light brown liquid after melting |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 7-26-27-36 37/39 |
| PSA: | 46.50000 |
| LogP: | 1.85650 |
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Specification
The Ethanone,1-(3-isocyanatophenyl)-, with the CAS registry number 23138-64-9, is also known as 3-Acetylphenyl isocyanate. It belongs to the product categories of Acetylgroup; Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C9H7NO2 and molecular weight is 161.16. What's more, its IUPAC name and systematic name are the same which is called 1-(3-Isocyanatophenyl)ethanone. Additionally, it should be preserved hermetically and put in a cool, dry place. It is clear yellow to light brown liquid after melting.
Physical properties about Ethanone,1-(3-isocyanatophenyl)-: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 46.5 Å2; (7)Index of Refraction: 1.537; (8)Molar Refractivity: 46.04 cm3; (9)Molar Volume: 147.2 cm3; (10)Surface Tension: 40.1 dyne/cm; (11)Density: 1.09 g/cm3; (12)Flash Point: 108.8 °C; (13)Enthalpy of Vaporization: 50.93 kJ/mol; (14)Boiling Point: 271.1 °C at 760 mmHg; (15)Vapour Pressure: 0.00658 mmHg at 25 °C; (16)Melting point: 33-34 °C.
Uses of Ethanone,1-(3-isocyanatophenyl)-: it is used to produce other chemicals. For example, it can react with Dibutylamine to get 3-(3-Acetyl-phenyl)-1,1-dibutyl-urea. The reaction occurs with solvent hexane at ambient temperature. The yield is 96%.
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When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory systemmay. It may cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. In addition, you should keep the container tightly closed.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N\c1cc(ccc1)C(=O)C
(2) InChI: InChI=1/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3
(3) InChIKey: JASTZOAHAWBRLM-UHFFFAOYAM