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15780-96-8

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Basic Information
CAS No.: 15780-96-8
Name: Phosphonic acid decyl=phenyl ester
Molecular Structure:
Molecular Structure of 15780-96-8 (Phosphonic acid decyl=phenyl ester)
Formula: C16H26O3P+
Molecular Weight: 297.35
Synonyms: (Decyloxy)(oxo)phenoxyphosphonium;Dcoxy-oxo-phenoxyphosphanium;
Density: 1.051g/cm3
Boiling Point: 409.4°C at 760 mmHg
Flash Point: 201.4°C
PSA: 69.67000
LogP: 5.88010
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Specification

The Phosphonic acid, decyl phenyl ester, with the CAS registry number 15780-96-8, is also known as (Decyloxy)(oxo)phenoxyphosphonium. This chemical's molecular formula is C16H26O3P+ and molecular weight is 297.35. What's more, its IUPAC name is decoxy-oxo-phenoxyphosphanium.

Computational chemistry data of Phosphonic acid, decyl phenyl ester are: (1)XLogP3-AA 6; (2)H-Bond Donor 0; (3)H-Bond Acceptor 3; (4)Rotatable Bond Count 12; (5)Exact Mass 297.161956; (6)MonoIsotopic Mass 297.161956; (7)Topological Polar Surface Area 35.5; (8)Heavy Atom Count 20; (9)Formal Charge 1; (10)Complexity 240; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count 0; (13)Undefined Atom StereoCenter Count 0; (14)Defined Bond StereoCenter Count 0; (15)Undefined Bond StereoCenter Count 0; (16)Covalently-Bonded Unit Count 1; (17)Feature 3D Acceptor Count 1; (18)Feature 3D Hydrophobe Count 1; (19)Feature 3D Ring Count 1; (20)Effective Rotor Count 12; (21)Conformer Sampling RMSD 1; (22)CID Conformer Count 392.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCO[P+](=O)OC1=CC=CC=C1
(2)InChI: InChI=1S/C16H26O3P/c1-2-3-4-5-6-7-8-12-15-18-20(17)19-16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3/q+1
(3)InChIKey: CUWQAYAUSITMNO-UHFFFAOYSA-N