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CAS No.: | 34253-03-7 |
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Name: | 2-PYRIMIDINECARBOXYLIC ACID, METHYL ESTER |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C6H6N2O2 |
Molecular Weight: | 138.126 |
Synonyms: | Methyl pyrimidine-2-carboxylate; |
Density: | 1.213 g/cm3 |
Melting Point: | 104-105 °C |
Boiling Point: | 251.3 °C at 760 mmHg |
Flash Point: | 105.8 °C |
Hazard Symbols: | Xi |
Safety: | 24/25 |
PSA: | 52.08000 |
LogP: | 0.26320 |
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The 2-Pyrimidinecarboxylicacid, methyl ester with cas registry number of 34253-03-7 belongs to the following categories: pyrimidine; esters; pyrazines, pyrimidines & pyridazines; API intermediates. Both its systematic name and IUPAC name are the same which is called methyl pyrimidine-2-carboxylate.
The physical properties about this chemical are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 9.02; (5)ACD/KOC (pH 7.4): 9.02; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.513; (10)Molar Refractivity: 34.2 cm3; (11)Molar Volume: 113.7 cm3; (12)Surface Tension: 48.6 dyne/cm; (13)Density: 1.213 g/cm3; (14)Flash Point: 105.8 °C; (15)Enthalpy of Vaporization: 48.86 kJ/mol; (16)Boiling Point: 251.3 °C at 760 mmHg; (17)Vapour Pressure: 0.0207 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ncccn1;
(2)InChI: InChI=1/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3;
(3)InChIKey: JOQJEWAXHQDQAG-UHFFFAOYAO