3,4-Dichlorophenyl isocyanate

Synonyms: 1,2-Dichloro-4-isocyanatobenzene, "Benzene, 1,2-dichloro-4-isocyanato-", "3,4-Dichlorfenylisokyanat", "Isocyanic Acid 3,4-Dichlorophenyl Ester", "3,4-Dichlorophenylisocyanate", "3,4-Dichlorphenylisocyanate"

Source: 3,4-Dichlorophenyl isocyanate is a chemical compound used as a chemical intermediate and in organic synthesis.

Identifiers:

IUPAC Name: 1,2-dichloro-4-isocyanatobenzene
CAS Number: 102-36-3
PubChem ID: 7607
InChiKey: MFUVCHZWGSJKEQ-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=C(C=C1N=C=O)Cl)Cl

Structural Properties:

Molecular Formula: C₇H₃Cl₂NO
Molecular Weight: 188,010

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 11

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Evidence Supporting This Chemical as an Emerging Contaminant

Baldwin, A. K., Corsi, S. R., De Cicco, L. A., Lenaker, P. L., Lutz, M. A., Sullivan, D. J., & Richards, K. D. (2016). Organic contaminants in Great Lakes tributaries: Prevalence and potential aquatic toxicity. Science of the Total Environment, 554, 42-52.

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2D-structure

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