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| CAS No.: | 4747-71-1 |
|---|---|
| Name: | Cyclopentyl isocyanate |
| Molecular Structure: | |
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| Formula: | C6H9NO |
| Molecular Weight: | 111.144 |
| Synonyms: | Isocyanicacid, cyclopentyl ester (7CI,8CI);Cyclopentyl isocyanate;Isocyanatocyclopentane; |
| Density: | 1.08 g/cm3 |
| Boiling Point: | 143.5 °C at 760 mmHg |
| Flash Point: | 42.2 °C |
| Appearance: | liquid |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 10-20/21/22-36/37/38 |
| Safety: | 16-26-36/37/39 |
| Transport Information: | UN 1993 |
| PSA: | 29.43000 |
| LogP: | 1.26480 |
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Specification
This chemical is called Cyclopentyl isocyanate, and its systematic name is isocyanatocyclopentane. With the molecular formula of C6H9NO, its product categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. The CAS registry number of this chemical is 4747-71-1. In addition, this chemical should be sealed at 2-8 °C , away from the oxidant, high temperature and fire.
Other characteristics of the Cyclopentyl isocyanate can be summarised as followings: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.45; (6)ACD/BCF (pH 7.4): 34.45; (7)ACD/KOC (pH 5.5): 438.46; (8)ACD/KOC (pH 7.4): 438.46; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 31.54 cm3; (15)Molar Volume: 102.2 cm3; (16)Polarizability: 12.5×10-24cm3; (17)Surface Tension: 39.7 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 42.2 °C; (20)Enthalpy of Vaporization: 38.06 kJ/mol; (21)Boiling Point: 143.5 °C at 760 mmHg; (22)Vapour Pressure: 5.33 mmHg at 25°C.
Uses of this chemical: The Cyclopentyl isocyanate could react with 5-fluoro-1H-pyrimidine-2,4-dione, and obtain the 5-fluoro-2,4-dioxo-3,4-dihydro-2H-pyrimidine-1-carboxylic acid cyclopentylamide. This reaction needs the reagent pyridine. The yield is 75 %.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. For it's flammable, keep it away from the sources of ignition. In case of contacting 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/C1CCCC1
2.InChI: InChI=1/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
3.InChIKey: CZALJDQHONFVFU-UHFFFAOYAO