- Cyclopentanecarbonitrile
- Cyclopentanecarbonitrile,1-hydroxy-
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Cas Database |
| Name |
Cyclopentanecarbonitrile,1-hydroxy- |
EINECS | N/A |
| CAS No. | 5117-85-1 | Density | 1.1 g/cm3 |
| PSA | 44.02000 | LogP | 0.81508 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C6H9NO | Boiling Point | 246.4 °C at 760 mmHg |
| Molecular Weight | 111.144 | Flash Point | 102.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1-Hydroxycyclopentanecarbonitrile;Cyclopentanone, cyanohydrin; |
Article Data | 29 |
Cyclopentanecarbonitrile,1-hydroxy- Synthetic route
- 75-86-5
2-hydroxy-2-methylpropanenitrile
- 120-92-3
cyclopentanone
- 5117-85-1
1-hydroxycyclopentanecarbonitrile
| Conditions | Yield |
|---|---|
| With Hevea brasiliensis (S)-hydroxynitrile lyase pH=4.5; aq. buffer; Enzymatic reaction; | 95% |
| Conditions | Yield |
|---|---|
| With sodium metabisulfite | 95% |
| Conditions | Yield |
|---|---|
| With acetic acid In diethyl ether; water | 93% |
| With water; acetic anhydride | |
| With sodium hydrogensulfite 1.) water, RT, 30 min, 2.) RT, 2 h; Multistep reaction; | |
| With sulfuric acid at 20℃; | |
| With potassium hydrogensulfate In water for 16.25h; |
| Conditions | Yield |
|---|---|
| With sodium hypochlorite; sulfuric acid; iron(II) sulfate In water for 0.833333h; Cooling with ice; | 87% |
| With sodium metabisulfite In water | |
| With sodium dithionate In water at 25℃; for 6.75h; | 3.6 g |
- 151-50-8
potassium cyanide
- 6950-56-7
Sodium; 1-hydroxy-cyclopentanesulfonate
- 5117-85-1
1-hydroxycyclopentanecarbonitrile
| Conditions | Yield |
|---|---|
| In water for 1h; | 77% |
- 19686-40-9
1-hydroxycyclopentane-1-sulfonic acid
- 5117-85-1
1-hydroxycyclopentanecarbonitrile
| Conditions | Yield |
|---|---|
| With potassium cyanide In water for 1h; Ambient temperature; | 75% |
- 123-91-1
1,4-dioxane
- 74-90-8
hydrogen cyanide
- 120-92-3
cyclopentanone
- 5117-85-1
1-hydroxycyclopentanecarbonitrile
| Conditions | Yield |
|---|---|
| at 25℃; Equilibrium constant; |
- 64-17-5
ethanol
- 74-90-8
hydrogen cyanide
- 120-92-3
cyclopentanone
- 5117-85-1
1-hydroxycyclopentanecarbonitrile
| Conditions | Yield |
|---|---|
| at 22℃; | |
| at 25℃; Equilibrium constant; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide | |
| With potassium hydroxide In methanol |
| Conditions | Yield |
|---|---|
| With diethyl ether; sodium hydrogensulfite Behandeln des Reaktionsprodukts mit wss. Kaliumcyanid-Loesung; |
Cyclopentanecarbonitrile,1-hydroxy- Specification
The Cyclopentanecarbonitrile,1-hydroxy-, with the CAS registry number 5117-85-1, is also known as 1-Hydroxycyclopentanecarbonitrile and Cyclopentanone, cyanohydrin. It belongs to the product categories of Cycloalkanes; Miscellaneous. This chemical's molecular formula is C6H9NO and molecular weight is 111.1418. What's more, its IUPAC name is 1-Hydroxycyclopentane-1-carbonitrile.
Physical properties about Cyclopentanecarbonitrile,1-hydroxy- are: (1) ACD/LogP: -0.27; (2) # of Rule of 5 Violations: 0; (3) #H bond acceptors: 2; (4) #H bond donors: 1; (5) #Freely Rotating Bonds: 1; (6) Polar Surface Area: 33.02 Å2; (7) Index of Refraction: 1.491; (8) Molar Refractivity: 29.26 cm3; (9) Molar Volume: 100.8 cm3; (10) Polarizability: 11.6×10-24 cm3; (11)Surface Tension: 46.4 dyne/cm; (12) Density: 1.1 g/cm3; (13) Flash Point: 102.8 °C; (14) Enthalpy of Vaporization: 56.19 kJ/mol; (15) Boiling Point: 246.4 °C at 760 mmHg; (16) Vapour Pressure: 0.00447 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CC1(O)CCCC1
(2) InChI: InChI=1/C6H9NO/c7-5-6(8)3-1-2-4-6/h8H,1-4H2
(3) InChIKey: JZHFFOQSXKDOSX-UHFFFAOYAN
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 18 mg/kg (18 mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04176, |
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