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| CAS No.: | 850429-50-4 |
|---|---|
| Name: | (TETRAHYDRO-PYRAN-4-YL)-ACETONITRILE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C7H11NO |
| Molecular Weight: | 125.17 |
| Synonyms: | (Tetrahydro-pyran-4-yl)-acetonitrile;Tetrahydro-2H-pyran-4-ylacetonitrile;4-Cyanomethyltetrahydropyran;2-(Tetrahydro-2H-pyran-4-yl)acetonitrile; |
| EINECS: | 256-896-0 |
| Density: | 0.974 g/cm3 |
| Boiling Point: | 244.774 °C at 760 mmHg |
| Flash Point: | 101.756 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 33.02000 |
| LogP: | 1.32668 |
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- Total:27 Page 1 of 1 1
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Specification
The IUPAC name of 2H-Pyran-4-acetonitrile,tetrahydro- is 2-(oxan-4-yl)acetonitrile. With the CAS registry number 850429-50-4, it is also named as (Tetrahydro-pyran-4-yl)-acetonitrile. The product's categories are Blocks; Carboxes; Heterocycles. In addition, its molecular formula is C7H11NO and its molecular weight is 125.17.
The other characteristics of 2H-Pyran-4-acetonitrile,tetrahydro- can be summarized as: (1)ACD/LogP: 0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.253; (4)ACD/LogD (pH 7.4): 0.253; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.703; (8)ACD/KOC (pH 7.4): 32.703; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 33.904 cm3; (15)Molar Volume: 128.452 cm3; (16)Polarizability: 13.441×10-24cm3; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 0.974 g/cm3; (19)Flash Point: 101.756 °C; (20)Enthalpy of Vaporization: 48.184 kJ/mol; (21)Boiling Point: 244.774 °C at 760 mmHg; (22)Vapour Pressure: 0.03 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: C1COCCC1CC#N
(2)InChI: InChI=1/C7H11NO/c8-4-1-7-2-5-9-6-3-7/h7H,1-3,5-6H2
(3)InChIKey: IOWDVKYQRLPOLY-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H11NO/c8-4-1-7-2-5-9-6-3-7/h7H,1-3,5-6H2
(5)Std. InChIKey: IOWDVKYQRLPOLY-UHFFFAOYSA-N