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267881-10-7

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Basic Information
CAS No.: 267881-10-7
Name: 2-CHLORO-BETA-OXO-3-PYRIDINEPROPANENITRILE
Article Data: 2
Molecular Structure:
Molecular Structure of 267881-10-7 (2-CHLORO-BETA-OXO-3-PYRIDINEPROPANENITRILE)
Formula: C8H5ClN2O
Molecular Weight: 180.593
Synonyms: 2-Chloro-β-oxo-3-pyridinepropanenitrile;
Density: 1.328 g/cm3
Boiling Point: 346.085 °C at 760 mmHg
Flash Point: 163.107 °C
PSA: 53.75000
LogP: 1.83138
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Specification

The 3-Pyridinepropanenitrile,2-chloro-b-oxo-, with the CAS registry number 267881-10-7, is also known as 2-Chloro-β-oxo-3-pyridinepropanenitrile. This chemical's molecular formula is C8H5ClN2O and molecular weight is 180.5911. What's more, its systematic name is called 3-(2-Chloro-3-pyridyl)-3-oxo-propanenitrile.

Physical properties about 3-Pyridinepropanenitrile,2-chloro-b-oxo- are: (1)ACD/LogP: 0.36; (2)#of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 9.321; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 53.75 Å2; (11)Index of Refraction: 1.557; (12)Molar Refractivity: 43.814 cm3; (13)Molar Volume: 136.028 cm3; (14)Polarizability: 17.369×10-24 cm3; (15)Surface Tension: 55.066 dyne/cm; (16)Density: 1.328 g/cm3; (17)Flash Point: 163.107 °C; (18)Enthalpy of Vaporization: 59.022 kJ/mol; (19)Boiling Point: 346.085 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(c(nc1)Cl)C(=O)CC#N
(2) InChI: InChI=1/C8H5ClN2O/c9-8-6(2-1-5-11-8)7(12)3-4-10/h1-2,5H,3H2
(3) InChIKey: XQDOVYQFUCKGGB-UHFFFAOYAU