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Basic Information
CAS No.: 51415-00-0
Name: Batatasin I
Article Data: 3
Molecular Structure:
Molecular Structure of 51415-00-0 (Batatasin I)
Formula: C17H16O4
Molecular Weight: 284.31
Synonyms: 2,5,7-trimethoxyphenanthren-3-ol;2,5,7-Trimethoxy-3-phenanthrenol;Batatasin I;
Density: 1.246 g/cm3
Boiling Point: 493.7 °C at 760 mmHg
Flash Point: 252.4 °C
PSA: 47.92000
LogP: 3.72440
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Specification

The 3-Phenanthrenol, 2,5,7-trimethoxy-, with the CAS registry number 51415-00-0, is also known as 2,5,7-Trimethoxy-3-phenanthrenol. This chemical's molecular formula is C17H16O4 and molecular weight is 284.31. What's more, its IUPAC name is 2,5,7-trimethoxyphenanthren-3-ol.

Physical properties of 3-Phenanthrenol, 2,5,7-trimethoxy- are: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 36.92 Å2; (7)Index of Refraction: 1.656; (8)Molar Refractivity: 83.85 cm3; (9)Molar Volume: 228.1 cm3; (10)Polarizability: 33.24×10-24cm3; (11)Surface Tension: 47.8 dyne/cm; (12)Density: 1.246 g/cm3; (13)Flash Point: 252.4 °C; (14)Enthalpy of Vaporization: 78.98 kJ/mol; (15)Boiling Point: 493.7 °C at 760 mmHg; (16)Vapour Pressure: 2.27E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC
(2)InChI: InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3
(3)InChIKey: KGYHMWVRKYFQQR-UHFFFAOYSA-N