CAS 121-01-7 | 4-Nitro-2-trifluoromethylaniline | CAS Number 121-01-7

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121-01-7 | 4-Nitro-2-trifluoromethylaniline

CAS No: 121-01-7 Catalog No: AG003LUP MDL No:MFCD00007365

Product Description

Catalog Number:

AG003LUP

Chemical Name:

4-Nitro-2-trifluoromethylaniline

CAS Number:

121-01-7

Molecular Formula:

C7H5F3N2O2

Molecular Weight:

206.1220

MDL Number:

MFCD00007365

IUPAC Name:

4-nitro-2-(trifluoromethyl)aniline

InChI:

InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H,11H2

InChI Key:

HOTZLWVITTVZGY-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1ccc(c(c1)C(F)(F)F)N

EC Number:

204-443-2

Properties

Complexity:

226

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

206.03g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

206.124g/mol

Monoisotopic Mass:

206.03g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

71.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
Hydrogen bonding in C-substituted nitroanilines: molecular ladders in 2-trifluoromethyl-4-nitroaniline and sheets of R(4)(4)(12) and R(4)(4)(32) rings in 3-trifluoromethyl-4-nitroaniline.	Acta crystallographica. Section C, Crystal structure communications 20020201