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82525-18-6

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Basic Information
CAS No.: 82525-18-6
Name: 4-PYRIMIDIN-5-YL-BENZOIC ACID ETHYL ESTER
Molecular Structure:
Molecular Structure of 82525-18-6 (4-PYRIMIDIN-5-YL-BENZOIC ACID ETHYL ESTER)
Formula: C13H12N2O2
Molecular Weight: 228.25
Synonyms: Ethyl 4-pyrimidin-5-ylbenzoate;4-Pyrimidin-5-yl-benzoic acid ethyl ester;
Density: 1.167 g/cm3
Boiling Point: 383.989 °C at 760 mmHg
Flash Point: 186.03 °C
PSA: 52.08000
LogP: 2.32030
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Specification

The Benzoic acid,4-(5-pyrimidinyl)-, ethyl ester, with the CAS registry number 82525-18-6, is also known as 4-Pyrimidin-5-yl-benzoic acid ethyl ester. This chemical's molecular formula is C13H12N2O2 and molecular weight is 228.25. What's more, its systematic name is Ethyl 4-pyrimidin-5-ylbenzoate.

Physical properties of Benzoic acid,4-(5-pyrimidinyl)-, ethyl ester are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.602; (4)ACD/LogD (pH 7.4): 2.602; (5)ACD/BCF (pH 5.5): 55.902; (6)ACD/BCF (pH 7.4): 55.908; (7)ACD/KOC (pH 5.5): 620.023; (8)ACD/KOC (pH 7.4): 620.089; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.08 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 63.433 cm3; (15)Molar Volume: 195.565 cm3; (16)Polarizability: 25.147×10-24 cm3; (17)Surface Tension: 47.556 dyne/cm; (18)Density: 1.167 g/cm3; (19)Flash Point: 186.03 °C; (20)Enthalpy of Vaporization: 63.26 kJ/mol; (21)Boiling Point: 383.989 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1ccc(cc1)c2cncnc2
(2)InChI: InChI=1/C13H12N2O2/c1-2-17-13(16)11-5-3-10(4-6-11)12-7-14-9-15-8-12/h3-9H,2H2,1H3ied
(3)InChIKey: JLVURWFSACDGNK-UHFFFAOYSA-N