1-Amino-2,3,7,8-tetrachlorodibenzo-p-dioxin

HCID 44158

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Basic information

CAS: 62782-13-2
Standard SMILES: Nc1c(Cl)c(Cl)cc2c1Oc1cc(Cl)c(Cl)cc1O2
InChIKey: QPIFFXJYQGYVPN-UHFFFAOYSA-N
Molecular formula: C12H5Cl4NO2
Average molar mass: 337 g/mol
Monoisotopic mass: 334.907439

Names & identifiers

Preferred name: 1-Amino-2,3,7,8-tetrachlorodibenzo-p-dioxin
IUPAC: 2,3,7,8-tetrachlorodibenzo-p-dioxin-1-amine
English name: 1-amino-2,3,7,8-tetrachlorodibenzo-p-dioxin
Molecular formula: C12H5Cl4NO2
Molecular weight: 336.99

Names & synonyms

1-Amino-2,3,7,8-tetrachlorodibenzo-p-dioxin62782-13-2DTXSID30211849Dibenzo(b,e)(1,4)dioxin-1-amine, 2,3,7,8-tetrachloro-RefChem:74853DTXCID101343402,3,7,8-TETRACHLOROOXANTHREN-1-AMINESCHEMBL7053816DIBENZO-p-DIOXIN, 1-AMINO-2,3,7,8-TETRACHLORO-DB-3456622,3,7,8-Tetrachlorodibenzo-p-dioxin-1-amineDibenzo[b,e][1,4]dioxin-1-amine, 2,3,7,8-tetrachloro-

Database identifiers

CAS: 62782-13-2
PubChem CID: 44158
DTXSID: DTXSID30211849
Nikkaji: J72.857H

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 19
Formal charge: 0
Complexity: 348

Physicochemical properties

Melting point: 281 °C · 281 °C
Boiling point: 464.1 · 464.1±45.0 °C(Predicted)
Density: 1.699 · 1.699±0.06 g/cm3(Predicted)
pka: 0.07 · 0.07±0.20(Predicted)

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