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| CAS No.: | 51269-81-9 |
|---|---|
| Name: | 5-Chloropyridine-3-carboxylic acid methyl ester |
| Molecular Structure: | |
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| Formula: | C7H6ClNO2 |
| Molecular Weight: | 171.583 |
| Synonyms: | Methyl 5-chloronicotinate;3-Pyridinecarboxylic acid,5-chloro-,methyl ester; |
| Density: | 1.294 g/cm3 |
| Melting Point: | 88-90 °C |
| Boiling Point: | 230.4 °C at 760 mmHg |
| Flash Point: | 93.1 °C |
| PSA: | 39.19000 |
| LogP: | 1.52160 |
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Specification
The 5-Chloropyridine-3-carboxylic acid methyl ester with CAS registry number of 51269-81-9 is also called 3-Pyridinecarboxylic acid,5-chloro-,methyl ester. The IUPAC name is Methyl 5-chloropyridine-3-carboxylate. In addition, the formula is C7H6ClNO2 and the molecular weight is 171.58104.
Physical properties about this chemical are: (1)ACD/LogP: 1.58; (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): 13; (6)ACD/BCF (pH 7.4): 13; (7)ACD/KOC (pH 5.5): 223; (8)ACD/KOC (pH 7.4): 223; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 41.012 cm3; (15)Molar Volume: 132.501 cm3; (16)Polarizability: 16.259 ×10-24cm3; (17)Surface Tension: 44.457 dyne/cm; (18)Density: 1.295 g/cm3; (19)Flash Point: 93.142 °C; (20)Enthalpy of Vaporization: 46.704 kJ/mol; (21)Boiling Point: 230.399 °C at 760 mmHg; (22)Vapour Pressure: 0.066 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cncc(Cl)c1
(2)InChI: InChI=1/C7H6ClNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
(3)InChIKey: TVUWLLCWQGXPSH-UHFFFAOYAI