3,4 Dichloroaniline

Synonyms: "3,4-Dichlorobenzenamine", "3,4-Dichloraniline", "3,4-Dichloranilin", "4,5-Dichloroaniline", "Benzenamine, 3,4-dichloro-", "1-Amino-3,4-dichlorobenzene", "3,4-DCA", "3,4-Dichlorophenylamine", "m,p-dichloroaniline", "m.p-Dichloroaniline", "4-Amino-1,2-dichlorobenzene", "3,4-Dichloro-phenylamine", "3,4 dichloroaniline"

Source: 3,4 Dichloroaniline is a metabolite of diuron and is used as an intermediary in the production of some pesticides.

Identifiers:

IUPAC Name: 3,4-dichloroaniline
CAS Number: 95-76-1
PubChem ID: 7257
InChiKey: SDYWXFYBZPNOFX-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=C(C=C1N)Cl)Cl

Structural Properties:

Molecular Formula: C₆H₅Cl₂N
Molecular Weight: 162.01

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 9

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Evidence Supporting This Chemical as an Emerging Contaminant

Birch, G. F., Drage, D. S., Thompson, K., Eaglesham, G., & Mueller, J. F. (2015). Emerging contaminants (pharmaceuticals, personal care products, a food additive and pesticides) in waters of Sydney estuary, Australia. Marine pollution bulletin, 97(1-2), 56-66.

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