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| CAS No.: | 4461-33-0 |
|---|---|
| Name: | Benzoyl isocyanate |
| Article Data: | 72 |
| Molecular Structure: | |
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|
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| Formula: | C8H5NO2 |
| Molecular Weight: | 147.133 |
| Synonyms: | Benzoicacid, anhydride with HNCO (6CI,7CI);Benzoic acid, anhydride with isocyanicacid (8CI);Isocyanic acid, anhydride with benzoic acid;NSC 246191; |
| EINECS: | 224-717-5 |
| Density: | 1.11 g/cm3 |
| Melting Point: | 25.9°C |
| Boiling Point: | 199.8 °C at 760 mmHg |
| Flash Point: | 72.2 °C |
| Appearance: | clear colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-27-28-36/37/39 |
| Transport Information: | UN 2206 6.1/PG 3 |
| PSA: | 46.50000 |
| LogP: | 1.16260 |
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- Total:28 Page 1 of 1 1
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Specification
The CAS register number of Benzoyl isocyanate is 4461-33-0. It also can be called as Isocyanic acid, anhydride with benzoic acid and the IUPAC name about this chemical is benzoyl isocyanate. It belongs to the following product categories, such as Amide, Phenyl isocyanate&Phenyl isothiocyanate, Isocyanates, Nitrogen Compounds, Organic Building Blocks and so on.
Physical properties about Benzoyl isocyanate are: (1)ACD/LogP: 2.20; (2)ACD/LogD (pH 5.5): 2.2; (3)ACD/LogD (pH 7.4): 2.2; (4)ACD/BCF (pH 5.5): 27.57; (5)ACD/BCF (pH 7.4): 27.57; (6)ACD/KOC (pH 5.5): 373.84; (7)ACD/KOC (pH 7.4): 373.84; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 46.5Å2; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 41.62 cm3; (13)Molar Volume: 131.9 cm3; (14)Polarizability: 16.49x10-24cm3; (15)Surface Tension: 43.8 dyne/cm; (16)Enthalpy of Vaporization: 43.6 kJ/mol; (17)Boiling Point: 199.8 °C at 760 mmHg; (18)Vapour Pressure: 0.335 mmHg at 25°C.
Uses of Benzoyl isocyanate: it can be used to produce N-benzoyl-N'-phenyl-urea with aniline at ambient temperature. This reaction will need solvent benzene with reaction time of 30 min. The yield is about 88%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection, and also you need take off immediately all contaminated clothing. After contact with skin, wash immediately with plenty of soap-suds. In case of contact 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=C=O)c1ccccc1
(2)InChI: InChI=1/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
(3)InChIKey: LURYMYITPCOQAU-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
(5)Std. InChIKey: LURYMYITPCOQAU-UHFFFAOYSA-N