CAS 57946-56-2 | 4-Chloro-2-fluoroaniline | CAS Number 57946-56-2

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57946-56-2 | 4-Chloro-2-fluoroaniline

CAS No: 57946-56-2 Catalog No: AG003L32 MDL No:MFCD00010625

Product Description

Catalog Number:

AG003L32

Chemical Name:

4-Chloro-2-fluoroaniline

CAS Number:

57946-56-2

Molecular Formula:

C6H5ClFN

Molecular Weight:

145.5620

MDL Number:

MFCD00010625

IUPAC Name:

4-chloro-2-fluoroaniline

InChI:

InChI=1S/C6H5ClFN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

InChI Key:

CSFDTBRRIBJILD-UHFFFAOYSA-N

SMILES:

Clc1ccc(c(c1)F)N

EC Number:

261-034-1

Properties

Complexity:

99.1

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

145.009g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

145.561g/mol

Monoisotopic Mass:

145.009g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

Literature

Title	Journal
FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20121001
Understanding of the mass spectrometric fragmentation pathways of a few potentially genotoxic haloaniline isomers in their protonated form by collision-induced dissociation.	Journal of pharmaceutical and biomedical analysis 20111205
(4-Chloro-2-fluoro-phen-yl)[1-(2,6-difluoro-phen-yl)but-3-en-yl]amine.	Acta crystallographica. Section E, Structure reports online 20090501