-
Name
3-Propan-2-yloxypropanenitrile
- EINECS
- CAS No. 5329-93-1
- Article Data20
- CAS DataBase
- Density 0.886 g/cm3
- Solubility
- Melting Point
- Formula 3-(Propan-2-yloxy)propanenitrile
- Boiling Point 188.1 °C at 760 mmHg
- Molecular Weight 113.159
- Flash Point 75.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Propionitrile, 3-isopropoxy-;
- PSA
- LogP
3-Propan-2-yloxypropanenitrile Specification
The 3-Propan-2-yloxypropanenitrile, with the CAS registry number 5329-93-1, is also known as Propionitrile, 3-isopropoxy-. This chemical's molecular formula is C6H11NO and molecular weight is 113.1576. What's more, its systematic name is called 3-(Propan-2-yloxy)propanenitrile.
Physical properties about 3-Propan-2-yloxypropanenitrile are: (1)ACD/LogP: 0.44; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 1.28; (6)ACD/BCF (pH 7.4): 1.28; (7)ACD/KOC (pH 5.5): 41.42; (8)ACD/KOC (pH 7.4): 41.42; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.407; (14)Molar Refractivity: 31.46 cm3; (15)Molar Volume: 127.6 cm3; (16)Polarizability: 12.47×10-24 cm3; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.886 g/cm3; (19)Flash Point: 75.1 °C; (20)Enthalpy of Vaporization: 42.43 kJ/mol; (21)Boiling Point: 188.1 °C at 760 mmHg; (22)Vapour Pressure: 0.61 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CCCOC(C)C
(2) InChI: InChI=1/C6H11NO/c1-6(2)8-5-3-4-7/h6H,3,5H2,1-2H3
(3) InChIKey: BMSYXLRQGIFLFO-UHFFFAOYAM
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