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5345-98-2

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Basic Information
CAS No.: 5345-98-2
Name: Methyl phenanthrene-3-carboxylate
Article Data: 8
Molecular Structure:
Molecular Structure of 5345-98-2 (Methyl phenanthrene-3-carboxylate)
Formula: C16H12O2
Molecular Weight: 236.27
Synonyms: Methyl3-phenanthrenecarboxylate; Methyl 3-phenanthroate; NSC 1776
Density: 1.208 g/cm3
Boiling Point: 405.4 °C at 760mmHg
Flash Point: 194.3 °C
PSA: 26.30000
LogP: 3.77960
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Specification

The Methyl phenanthrene-3-carboxylate is an organic compound with the formula C16H12O2. The IUPAC name of this chemical is methyl phenanthrene-3-carboxylate. With the CAS registry number 5345-98-2, it is also named as 3-phenanthrenecarboxylic acid, methyl ester.

Physical properties about Methyl phenanthrene-3-carboxylate are: (1)ACD/LogP: 4.66; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 26.3 Å2; (5)Index of Refraction: 1.677; (6)Molar Refractivity: 73.71 cm3; (7)Molar Volume: 195.5 cm3; (8)Polarizability: 29.22×10-24cm3; (9)Surface Tension: 49.9 dyne/cm; (10)Density: 1.208 g/cm3; (11)Flash Point: 194.3 °C; (12)Enthalpy of Vaporization: 65.69 kJ/mol; (13)Boiling Point: 405.4 °C at 760 mmHg; (14)Vapour Pressure: 8.81E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c3ccc2ccc1ccccc1c2c3
(2)InChI: InChI=1/C16H12O2/c1-18-16(17)13-9-8-12-7-6-11-4-2-3-5-14(11)15(12)10-13/h2-10H,1H3
(3)InChIKey: PFARRVCKSKRETF-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C16H12O2/c1-18-16(17)13-9-8-12-7-6-11-4-2-3-5-14(11)15(12)10-13/h2-10H,1H3
(5)Std. InChIKey: PFARRVCKSKRETF-UHFFFAOYSA-N