Basic information
- Name:
2-Pyridinecarboxylicacid, 6-(chloromethyl)-, ethyl ester
- CAS No.:
49668-99-7
- Molecular Structure:
- Formula:
- C9H10ClNO2
- Molecular Weight:
- 199.6342
- Density:
- 1.212 g/cm3
- Boiling Point:
- 316.327 °C at 760 mmHg
- Flash Point:
- 145.11 °C
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Specification
The CAS registry number of 2-Pyridinecarboxylicacid, 6-(chloromethyl)-, ethyl ester is 49668-99-7. This chemical's molecular formula is C9H10ClNO2 and molecular weight is 199.6342. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 6-(chloromethyl)pyridine-2-carboxylate.
Physical properties about 2-Pyridinecarboxylicacid, 6-(chloromethyl)-, ethyl ester are: (1)ACD/LogP: 1.68; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.676; (4)ACD/LogD (pH 7.4): 1.676; (5)ACD/BCF (pH 5.5): 11.069; (6)ACD/BCF (pH 7.4): 11.069; (7)ACD/KOC (pH 5.5): 194.535; (8)ACD/KOC (pH 7.4): 194.539; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 50.516 cm3; (15)Molar Volume: 164.752 cm3; (16)Polarizability: 20.026×10-24 cm3; (17)Surface Tension: 42.764 dyne/cm; (18)Density: 1.212 g/cm3; (19)Flash Point: 145.11 °C; (20)Enthalpy of Vaporization: 55.765 kJ/mol; (21)Boiling Point: 316.327 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1cccc(n1)CCl
(2) InChI: InChI=1/C9H10ClNO2/c1-2-13-9(12)8-5-3-4-7(6-10)11-8/h3-5H,2,6H2,1H3
(3) InChIKey: UBRNJYSCVHFYDB-UHFFFAOYAY
