Cyclohexyl cyanoacetate supplier

Name
Cyclohexyl cyanoacetate
EINECS 258-104-9
CAS No. 52688-11-6
Article Data5
CAS DataBase
Density 1.06 g/cm³
Solubility
Melting Point
Formula C₉H₁₃NO₂
Boiling Point 285.4 °C at 760 mmHg
Molecular Weight 167.208
Flash Point 130.3 °C
Transport Information
Appearance
Safety 24-25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, cyano-, cyclohexyl ester (7CI,9CI);NSC 69952;
PSA 50.09000
LogP 1.77598

Cyclohexyl cyanoacetate 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 %.

Cyclohexyl cyanoacetate can be used to produce Bromo-cyano-acetic acid cyclohexyl ester.

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

Product Name

Cyclohexyl cyanoacetate

Cyclohexyl cyanoacetate Specification

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