CAS 720-94-5 | 4,4,4-Trifluoro-1-(p-tolyl)butane-1,3-dione | CAS Number 720-94-5

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720-94-5 | 4,4,4-Trifluoro-1-(p-tolyl)butane-1,3-dione

CAS No: 720-94-5 Catalog No: AG005K89 MDL No:MFCD00517909

Product Description

Catalog Number:

AG005K89

Chemical Name:

4,4,4-Trifluoro-1-(p-tolyl)butane-1,3-dione

CAS Number:

720-94-5

Molecular Formula:

C11H9F3O2

Molecular Weight:

230.1832

MDL Number:

MFCD00517909

IUPAC Name:

4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione

InChI:

InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3

InChI Key:

WRZMHTIRFOFFPY-UHFFFAOYSA-N

SMILES:

O=C(c1ccc(cc1)C)CC(=O)C(F)(F)F

EC Number:

615-712-2

Properties

Complexity:

275

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

230.055g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

230.186g/mol

Monoisotopic Mass:

230.055g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

34.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.9

Literature

Title	Journal
Liquid-chromatographic separation and determination of process-related impurities, including a regio-specific isomer of celecoxib on reversed-phase C18 column dynamically coated with hexamethyldisilazane.	Analytical sciences : the international journal of the Japan Society for Analytical Chemistry 20060901