-
Name
4-CHLORO-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
- EINECS
- CAS No. 41103-17-7
- Article Data15
- CAS DataBase
- Density 1.312 g/cm3
- Solubility
- Melting Point
- Formula C7H7ClN2O2
- Boiling Point 278.198 °C at 760 mmHg
- Molecular Weight 186.598
- Flash Point 122.05 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4-Chloropyrimidine-5-carboxylicacid ethyl ester;5-Carbethoxy-4-chloropyrimidine;Ethyl 4-chloro-5-pyrimidinecarboxylate;
- PSA 52.08000
- LogP 1.30670
Ethyl 4-chloropyrimidine-5-carboxylate Specification
The IUPAC name of Ethyl 4-chloropyrimidine-5-carboxylate is ethyl 4-chloropyrimidine-5-carboxylate. With the CAS registry number 41103-17-7, it is also named as 5-Pyrimidinecarboxylic acid, 4-chloro-, ethyl ester. In addition, its molecular formula is C7H7ClN2O2 and its molecular weight is 186.60.
The other characteristics of Ethyl 4-chloropyrimidine-5-carboxylate can be summarized as: (1)ACD/LogP: 0.54; (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): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 47; (8)ACD/KOC (pH 7.4): 47; (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)Density: 1.312 g/cm3; (19)Flash Point: 122.05 °C; (20)Enthalpy of Vaporization: 51.681 kJ/mol; (21)Boiling Point: 278.198 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)c1cncnc1Cl
(2)InChI: InChI=1/C7H7ClN2O2/c1-2-12-7(11)5-3-9-4-10-6(5)8/h3-4H,2H2,1H3
(3)InChIKey: AZJAMMCCAZZXIK-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-9-4-10-6(5)8/h3-4H,2H2,1H3
(5)Std. InChIKey: AZJAMMCCAZZXIK-UHFFFAOYSA-N
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