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| CAS No.: | 89793-12-4 |
|---|---|
| Name: | 5-Pyrimidinecarboxylicacid, 2-chloro-, ethyl ester |
| Article Data: | 19 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C7H7ClN2O2 |
| Molecular Weight: | 186.598 |
| Synonyms: | 2-Chloro-5-(ethoxycarbonyl)pyrimidine;2-Chloropyrimidine-5-carboxylic acid ethyl ester;Ethyl-2-chloro-5-pyrimidinecarboxylate; |
| EINECS: | N/A |
| Density: | 1.312 g/cm3 |
| Melting Point: | 52-60℃ |
| Boiling Point: | 314.189 °C at 760 mmHg |
| Flash Point: | 143.816 °C |
| Solubility: | N/A |
| Appearance: | N/A |
| Hazard Symbols: | N/A |
| Risk Codes: | 20/21/22 |
| Safety: | 36/37 |
| Transport Information: | N/A |
| PSA: | 52.08000 |
| LogP: | 1.30670 |
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Specification
The 5-Pyrimidinecarboxylicacid, 2-chloro-, ethyl ester, with CAS registry number 89793-12-4, has the systematic name of ethyl 2-chloropyrimidine-5-carboxylate. Besides this chemical, it is also called 2-chloro-pyrimidine-5-carboxylic acid ethyl ester. And the chemical formula of this chemical is C7H7ClN2O2.
Physical properties of 5-Pyrimidinecarboxylicacid, 2-chloro-, ethyl ester: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 71; (8)ACD/KOC (pH 7.4): 71; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.08 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 43.736 cm3; (15)Molar Volume: 142.231 cm3; (16)Polarizability: 17.338×10-24cm3; (17)Surface Tension: 48.877 dyne/cm; (18)Enthalpy of Vaporization: 55.533 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cnc(Cl)nc1
(2)InChI: InChI=1/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3
(3)InChIKey: IEMKQRSOAOPKRJ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3
(5)Std. InChIKey: IEMKQRSOAOPKRJ-UHFFFAOYSA-N