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

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Basic information

CAS: 101126-67-4
Standard SMILES: O=[N+]([O-])c1c(Cl)cc2c(c1Cl)Oc1cc(Cl)c(Cl)cc1O2
InChIKey: YCAPHOOJTVTGBO-UHFFFAOYSA-N
Molecular formula: C12H3Cl4NO4
Average molar mass: 367 g/mol
Monoisotopic mass: 364.881618

Names & identifiers

Preferred name: 2-Nitro-1,3,7,8-tetrachlorodibenzo-p-dioxin
IUPAC: 1,3,7,8-tetrachloro-2-nitrodibenzo-p-dioxin

Names & synonyms

2-Nitro-1,3,7,8-tetrachlorodibenzo-p-dioxin101126-67-41,3,7,8-tetrachloro-2-nitrodibenzo-p-dioxin7U1CSL8H7NCCRIS 2668UNII-7U1CSL8H7NCHEMBL352987DTXSID601437451,3,7,8-TETRACHLORO-2-NITROOXANTHRENEDIBENZO(B,E)(1,4)DIOXIN, 1,3,7,8-TETRACHLORO-2-NITRO-

Database identifiers

CAS: 101126-67-4
PubChem CID: 149104
DTXSID: DTXSID60143745
ChEMBL: CHEMBL352987
UNII: 7U1CSL8H7N

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 64.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 21
Formal charge: 0
Complexity: 423

Related reactions

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Compound notes

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