Benzoic acid,4-(5-pyrimidinyl)-, ethyl ester supplier

Name
4-PYRIMIDIN-5-YL-BENZOIC ACID ETHYL ESTER
EINECS
CAS No. 82525-18-6
Density 1.167 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₂N₂O₂
Boiling Point 383.989 °C at 760 mmHg
Molecular Weight 228.25
Flash Point 186.03 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Ethyl 4-pyrimidin-5-ylbenzoate;4-Pyrimidin-5-yl-benzoic acid ethyl ester;
PSA 52.08000
LogP 2.32030

Benzoic acid,4-(5-pyrimidinyl)-, ethyl ester 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^-24cm³; (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

Product Name

4-PYRIMIDIN-5-YL-BENZOIC ACID ETHYL ESTER

Benzoic acid,4-(5-pyrimidinyl)-, ethyl ester Specification

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