CAS 454-89-7 | 3-(Trifluoromethyl)Benzaldehyde | CAS Number 454-89-7

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454-89-7 | 3-(Trifluoromethyl)Benzaldehyde

CAS No: 454-89-7 Catalog No: AG0033H8 MDL No:MFCD00003373

Product Description

Catalog Number:

AG0033H8

Chemical Name:

3-(Trifluoromethyl)Benzaldehyde

CAS Number:

454-89-7

Molecular Formula:

C8H5F3O

Molecular Weight:

174.1199

MDL Number:

MFCD00003373

IUPAC Name:

3-(trifluoromethyl)benzaldehyde

InChI:

InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H

InChI Key:

NMTUHPSKJJYGML-UHFFFAOYSA-N

SMILES:

O=Cc1cccc(c1)C(F)(F)F

EC Number:

207-228-1

UNII:

AT7H4H5U3E

Properties

Complexity:

164

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

174.029g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

174.122g/mol

Monoisotopic Mass:

174.029g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

17.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
Synthesis and cytotoxicity testing of new amido-substituted triazolopyrrolo[2,1-c][1,4]benzodiazepine (PBDT) derivatives.	Molecules (Basel, Switzerland) 20120725
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