CAS 139512-70-2 | 1,2-Benzenediamine, 4-chloro-5-fluoro- | CAS Number 139512-70-2

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139512-70-2 | 1,2-Benzenediamine, 4-chloro-5-fluoro-

CAS No: 139512-70-2 Catalog No: AG001B65 MDL No:MFCD00042485

Product Description

Catalog Number:

AG001B65

Chemical Name:

1,2-Benzenediamine, 4-chloro-5-fluoro-

CAS Number:

139512-70-2

Molecular Formula:

C6H6ClFN2

Molecular Weight:

160.5766

MDL Number:

MFCD00042485

IUPAC Name:

4-chloro-5-fluorobenzene-1,2-diamine

InChI:

InChI=1S/C6H6ClFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

InChI Key:

BSMPRJISGCTCDC-UHFFFAOYSA-N

SMILES:

Nc1cc(Cl)c(cc1N)F

Properties

Complexity:

122

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

160.02g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

160.576g/mol

Monoisotopic Mass:

160.02g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

52A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Screening the MayBridge Rule of 3 Fragment Library for Compounds That Interact with the Trypanosoma brucei myo-Inositol-3-Phosphate Synthase and/or Show Trypanocidal Activity.	Molecular biology international 20110101
Density functional study and the vibrational spectra of 4-chloro-5-fluoro-1,2-phenylenediamine.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20050101