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| CAS No.: | 42066-86-4 |
|---|---|
| Name: | 2-CYANOPHENYL ISOCYANATE |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C8H4N2O |
| Molecular Weight: | 144.133 |
| Synonyms: | Isocyanicacid, o-cyanophenyl ester (6CI);2-Cyanophenyl isocyanate;2-Isocyanatobenzonitrile;o-Cyanophenyl isocyanate; |
| Density: | 1.09 g/cm3 |
| Melting Point: | 61 °C |
| Boiling Point: | 266.2 °C at 760 mmHg |
| Flash Point: | 114.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| PSA: | 53.22000 |
| LogP: | 1.52558 |
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- Total:23 Page 1 of 1 1
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Specification
The Benzonitrile, 2-isocyanato-, with the CAS registry number of 42066-86-4, is also known as Isocyanatobenzonitrile. It belongs to the product categories of Isocyanates; Phenyls & Phenyl-Het. This chemical's molecular formula is C8H4N2O and molecular weight is 144.13. What's more, its IUPAC name is 2-Isocyanatobenzonitrile. Besides, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzonitrile, 2-isocyanato- are: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.83; (4)ACD/LogD (pH 7.4): 2.83; (5)ACD/BCF (pH 5.5): 83.16; (6)ACD/BCF (pH 7.4): 83.16; (7)ACD/KOC (pH 5.5): 823.93; (8)ACD/KOC (pH 7.4): 823.93; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 53.22 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 42.68 cm3; (15)Molar Volume: 131.4 cm3; (16)Surface Tension: 45.2 dyne/cm; (17)Density: 1.09 g/cm3; (18)Flash Point: 114.8 °C; (19)Enthalpy of Vaporization: 50.42 kJ/mol; (20)Boiling Point: 266.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00875 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccccc1/N=C=O
(2) InChI: InChI=1/C8H4N2O/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H
(3) InChIKey: FQLNVWAFXQUXGW-UHFFFAOYAK