4-(dichloroarsanyl)aniline hydrochloride

• ChemBase ID: 160406
• Molecular Formular: C6H7AsCl3N
• Molecular Mass: 274.40708
• Monoisotopic Mass: 272.88600327
• SMILES: c1cc(ccc1[As](Cl)Cl)N.Cl
• Canonical SMILES: Cl[As](c1ccc(cc1)N)Cl.Cl
• InChI: InChI=1S/C6H6AsCl2N.ClH/c8-7(9)5-1-3-6(10)4-2-5;/h1-4H,10H2;1H
• InChIKey: WXNHRNHYHZWRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dichloroarsanyl)aniline hydrochloride
• IUPAC Traditional name: 4-(dichloroarsanyl)aniline hydrochloride
• Synonyms: (4-Aminophenyl)arsonous Dichloride Monohydrochloride; APA; p-Aminophenyldichloroarsine Hydrochloride

Database IDs

• CAS Number: 5410-78-6
• PubChem SID: 162254541
• PubChem CID: 24181928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4363966
• LogD (pH = 7.4): 2.4379797
• Log P: 2.438
• Molar Refractivity: 42.4473 cm^3
• Polarizability: 19.174482 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A622700

A useful reagent for the study of 2-oxoacid dehydrogenase multienzyme complexes.

REFERENCES

• Loring, R.H., et al.: Molecular Brain Research, 15, 113 (1992)