CAS 401-95-6 | 3,5-Bis(trifluoromethyl)benzaldehyde | CAS Number 401-95-6

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401-95-6 | 3,5-Bis(trifluoromethyl)benzaldehyde

CAS No: 401-95-6 Catalog No: AG0033J0 MDL No:MFCD00010206

Product Description

Catalog Number:

AG0033J0

Chemical Name:

3,5-Bis(trifluoromethyl)benzaldehyde

CAS Number:

401-95-6

Molecular Formula:

C9H4F6O

Molecular Weight:

242.1179

MDL Number:

MFCD00010206

IUPAC Name:

3,5-bis(trifluoromethyl)benzaldehyde

InChI:

InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H

InChI Key:

LDWLIXZSDPXYDR-UHFFFAOYSA-N

SMILES:

O=Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

Properties

Complexity:

234

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

242.017g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

242.12g/mol

Monoisotopic Mass:

242.017g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

17.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.7

Literature

Title	Journal
Design, synthesis, and structure-activity relationship exploration of 1-substituted 4-aroyl-3-hydroxy-5-phenyl-1H-pyrrol-2(5H)-one analogues as inhibitors of the annexin A2-S100A10 protein interaction.	Journal of medicinal chemistry 20110414
Ethyl 4-[3,5-bis-(trifluoro-meth-yl)phen-yl]-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.	Acta crystallographica. Section E, Structure reports online 20090601
meso-3,5-Bis(trifluoromethyl)phenyl-substituted expanded porphyrins: synthesis, characterization, and optical, electrochemical, and photophysical properties.	Chemistry, an Asian journal 20081201