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CAS No.: | 152356-57-5 |
---|---|
Name: | 1-(6-Chloropyridin-2-yl)ethanone |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H6ClNO |
Molecular Weight: | 155.58164 |
Synonyms: | Ethanone, 1-(6-chloro-2-pyridinyl)-; |
Density: | 1.233 g/cm3 |
Boiling Point: | 249.931 °C at 760 mmHg |
Flash Point: | 104.955 °C |
PSA: | 29.96000 |
LogP: | 1.93760 |
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The systematic name of 1-(6-Chloropyridin-2-yl)ethanone is 1-(6-chloropyridin-2-yl)ethanone. With the CAS registry number 152356-57-5, it is also named as Ethanone, 1-(6-chloro-2-pyridinyl)-. In addition, its molecular formula is C7H6ClNO and molecular weight is 155.58164.
The other characteristics of 1-(6-Chloropyridin-2-yl)ethanone can be summarized as: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 14; (6)ACD/BCF (pH 7.4): 14; (7)ACD/KOC (pH 5.5): 224; (8)ACD/KOC (pH 7.4): 224; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.96 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 39.267 cm3; (15)Molar Volume: 126.138 cm3; (16)Polarizability: 15.567×10-24cm3; (17)Surface Tension: 42.716 dyne/cm; (18)Density: 1.233 g/cm3; (19)Flash Point: 104.955 °C; (20)Enthalpy of Vaporization: 48.718 kJ/mol; (21)Boiling Point: 249.931 °C at 760 mmHg; (22)Vapour Pressure: 0.022 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(c1nc(Cl)ccc1)C
(2)InChI:InChI=1/C7H6ClNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
(3)InChIKey:KFBYRBFYHOJYTG-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C7H6ClNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
(5)Std. InChIKey:KFBYRBFYHOJYTG-UHFFFAOYSA-N