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| CAS No.: | 52688-11-6 |
|---|---|
| Name: | Cyclohexyl cyanoacetate |
| Molecular Structure: | |
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| Formula: | C9H13NO2 |
| Molecular Weight: | 167.208 |
| Synonyms: | Aceticacid, cyano-, cyclohexyl ester (7CI,9CI);NSC 69952; |
| EINECS: | 258-104-9 |
| Density: | 1.06 g/cm3 |
| Boiling Point: | 285.4 °C at 760 mmHg |
| Flash Point: | 130.3 °C |
| Safety: | 24-25 |
| PSA: | 50.09000 |
| LogP: | 1.77598 |
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Specification
The Cyclohexyl cyanoacetate, with the CAS registry number 52688-11-6, is also known as Acetic acid, cyano-, cyclohexyl ester. Its EINECS registry number is 258-104-9. This chemical's molecular formula is C9H13NO2 and molecular weight is 167.21. What's more, its IUPAC name is Cyclohexyl 2-cyanoacetate.
Physical properties about Cyclohexyl cyanoacetate are: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1.16; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.34; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 43.44 cm3; (15)Molar Volume: 156.6 cm3; (16)Polarizability: 17.22×10-24 cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.06 g/cm3; (19)Flash Point: 130.3 °C; (20)Enthalpy of Vaporization: 52.45 kJ/mol; (21)Boiling Point: 285.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0028 mmHg at 25 °C.
Uses of Cyclohexyl cyanoacetate: it is used to produce other chemicals. For example, it is used to produce Bromo-cyano-acetic acid cyclohexyl ester. The reaction needs reagent Br2 and solvent CCl4. The reaction time is 1 hour with reaction temperature of 100 °C. The yield is about 79 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC1CCCCC1)CC#N
(2) InChI: InChI=1/C9H13NO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h8H,1-6H2
(3) InChIKey: YESQLMJPTKPRSK-UHFFFAOYAB