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Basic Information
CAS No.: 94540-85-9
Name: 2-Phenanthrenecarboxylic acid ethyl ester
Article Data: 2
Molecular Structure:
Molecular Structure of 94540-85-9 (2-Phenanthrenecarboxylic acid ethyl ester)
Formula: C17H14O2
Molecular Weight: 250.297
Synonyms: LogP
Density: 1.180g/cm3
Boiling Point: 416.1 °C at 760 mmHg
Flash Point: 194.2 °C
PSA: 26.30000
LogP: 4.16970
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Specification

The 2-Phenanthrenecarboxylic acid ethyl ester, with CAS registry number 94540-85-9,  has the systematic name of ethyl phenanthrene-2-carboxylate. And the chemical formula of this chemical is C17H14O2. Its molecular weight is 250.29.

Physical properties of 2-Phenanthrenecarboxylic acid ethyl ester: (1)ACD/LogP: 5.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.19; (4)ACD/LogD (pH 7.4): 5.19; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 26.3 Å2; (9)Index of Refraction: 1.66; (10)Molar Refractivity: 78.34 cm3; (11)Molar Volume: 212 cm3; (12)Polarizability: 31.05×10-24cm3; (13)Surface Tension: 48.4 dyne/cm; (14)Enthalpy of Vaporization: 66.93 kJ/mol; (15)Vapour Pressure: 3.92E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1ccc2c(c1)ccc3c2cccc3
(2)InChI: InChI=1/C17H14O2/c1-2-19-17(18)14-9-10-16-13(11-14)8-7-12-5-3-4-6-15(12)16/h3-11H,2H2,1H3
(3)InChIKey: SPDSVQDCEDNGGL-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C17H14O2/c1-2-19-17(18)14-9-10-16-13(11-14)8-7-12-5-3-4-6-15(12)16/h3-11H,2H2,1H3
(5)Std. InChIKey: SPDSVQDCEDNGGL-UHFFFAOYSA-N