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2-(6-Methoxypyridin-2-yl)acetonitrile

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Name

2-(6-Methoxypyridin-2-yl)acetonitrile

EINECS N/A
CAS No. 1000512-48-0 Density 1.115 g/cm3
PSA 45.91000 LogP 1.15628
Solubility N/A Melting Point N/A
Formula C8H8N2O Boiling Point 255.2 °C at 760 mmHg
Molecular Weight 148.164 Flash Point 108.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1000512-48-0 (2-(6-methoxypyridin-2-yl)acetonitrile) Hazard Symbols N/A
Synonyms

2-(6-methoxy-2-pyridyl)acetonitrile;(6-Methoxypyridin-2-yl)acetonitrile;

Article Data 5

2-(6-Methoxypyridin-2-yl)acetonitrile Specification

The 2-(6-Methoxypyridin-2-yl)acetonitrile, with the CAS registry number 1000512-48-0, has the systematic name of 2-(6-methoxy-2-pyridyl)acetonitrile. And the molecular formula of the chemical is C8H8N2O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1.55; (7)ACD/KOC (pH 5.5): 47.7; (8)ACD/KOC (pH 7.4): 47.7; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.91 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 40.48 cm3; (15)Molar Volume: 132.8 cm3; (16)Polarizability: 16.04×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.115 g/cm3; (19)Flash Point: 108.2 °C; (20)Enthalpy of Vaporization: 49.27 kJ/mol; (21)Boiling Point: 255.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0165 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1cccc(n1)CC#N
(2)InChI: InChI=1/C8H8N2O/c1-11-8-4-2-3-7(10-8)5-6-9/h2-4H,5H2,1H3
(3)InChIKey: XNYIRHWBNGDYPU-UHFFFAOYAX

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